5FT

phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide

Created:	2015-09-22
Last modified:	2020-06-27

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1 entries where 5FT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	4
Bond Count	62
Aromatic Bond Count	18

2D diagram of 5FT

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Chemical Component Summary
Name	phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
Systematic Name (OpenEye OEToolkits)	phenyl (1S,4S,5S)-2,3-bis(3-methyl-4-oxidanyl-phenyl)-7-oxidanylidene-7$l^{4}-thiabicyclo[2.2.1]hept-2-ene-5-sulfonate
Formula	C₂₆ H₂₄ O₆ S₂
Molecular Weight	496.595
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(ccc1O)C3=C(c2ccc(c(c2)C)O)C4S(C3CC4S(=O)(=O)Oc5ccccc5)=O
SMILES	CACTVS	3.385	Cc1cc(ccc1O)C2=C([CH]3[CH](C[CH]2[S]3=O)[S](=O)(=O)Oc4ccccc4)c5ccc(O)c(C)c5
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ccc1O)C2=C(C3C(CC2S3=O)S(=O)(=O)Oc4ccccc4)c5ccc(c(c5)C)O
Canonical SMILES	CACTVS	3.385	Cc1cc(ccc1O)C2=C([C@H]3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccccc4)c5ccc(O)c(C)c5
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ccc1O)C2=C([C@H]3[C@H](C[C@@H]2S3=O)S(=O)(=O)Oc4ccccc4)c5ccc(c(c5)C)O
InChI	InChI	1.03	InChI=1S/C26H24O6S2/c1-15-12-17(8-10-20(15)27)24-22-14-23(34(30,31)32-19-6-4-3-5-7-19)26(33(22)29)25(24)18-9-11-21(28)16(2)13-18/h3-13,22-23,26-28H,14H2,1-2H3/t22-,23-,26+,33-/m0/s1
InChIKey	InChI	1.03	INLLIOJSOIHTGX-SWLZIIEXSA-N

Related Resource References

Resource Name	Reference
PubChem	118988383

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