(1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol

C40H44O8S2 — CID 139091103

IUPAC(1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol
SMILESCc1ccc(S(=O)(=O)C[C@@]2(O)C=C[C@H](O)C[C@@H]2c2ccccc2)cc1.Cc1ccc(S(=O)(=O)C[C@@]2(O)C=C[C@H](O)C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/2C20H22O4S/c2*1-15-7-9-18(10-8-15)25(23,24)14-20(22)12-11-17(21)13-19(20)16-5-3-2-4-6-16/h2*2-12,17,19,21-22H,13-14H2,1H3/t2*17-,19+,20-/m00/s1
InChIKeyIFPXMEFMKGTUQG-REXFVSELSA-N
MW716.92 g/mol
LogP5.21
Rot. Bonds8

About (1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol

(1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol (PubChem CID 139091103) has the molecular formula C40H44O8S2 and a molecular weight of 716.92 g/mol. Its IUPAC name is (1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name(1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol
PubChem CID139091103
Molecular FormulaC40H44O8S2
Molecular Weight716.92 g/mol
Exact Mass716.25
IUPAC Name(1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol
SMILESCc1ccc(S(=O)(=O)C[C@@]2(O)C=C[C@H](O)C[C@@H]2c2ccccc2)cc1.Cc1ccc(S(=O)(=O)C[C@@]2(O)C=C[C@H](O)C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/2C20H22O4S/c2*1-15-7-9-18(10-8-15)25(23,24)14-20(22)12-11-17(21)13-19(20)16-5-3-2-4-6-16/h2*2-12,17,19,21-22H,13-14H2,1H3/t2*17-,19+,20-/m00/s1
InChIKeyIFPXMEFMKGTUQG-REXFVSELSA-N
XLogP5.21
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,4-Bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-ol
CID 44231865
5,5-Bis(benzenesulfonyl)-5-fluoro-2,4-diphenylpentan-2-ol
CID 44231867
2-[2-[4-[2-(2,4-Difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol
CID 68535884
3-[4-[4-[3-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol
CID 123752114
6,6-Bis(benzenesulfonyl)-6-fluoro-2-methyl-3,5-diphenylhexan-3-ol
CID 140144838
2-(4-Methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol
CID 12696516
(1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 15174269
(1R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 15174270
(1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol
CID 42599172
Ditosyltrityl glycerol
CID 129759956
6-[(4-Methylphenyl)sulfonyl-phenylmethyl]cyclohexa-2,4-dien-1-ol
CID 138966369
(1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol
CID 139039355

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol?
The IUPAC name of (1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol (CID 139091103) is (1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol.
What is the SMILES notation for (1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol?
The canonical SMILES for (1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol is Cc1ccc(S(=O)(=O)C[C@@]2(O)C=C[C@H](O)C[C@@H]2c2ccccc2)cc1.Cc1ccc(S(=O)(=O)C[C@@]2(O)C=C[C@H](O)C[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol?
The InChIKey is IFPXMEFMKGTUQG-REXFVSELSA-N. The full InChI is InChI=1S/2C20H22O4S/c2*1-15-7-9-18(10-8-15)25(23,24)14-20(22)12-11-17(21)13-19(20)16-5-3-2-4-6-16/h2*2-12,17,19,21-22H,13-14H2,1H3/t2*17-,19+,20-/m00/s1.
What are the key properties of (1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol?
(1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol has a molecular weight of 716.92 g/mol, XLogP of 5.21, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 139091103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).