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

C20H22O4S — CID 42599172

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
InChIInChI=1S/C20H22O4S/c1-15-7-9-18(10-8-15)25(23,24)14-20(22)12-11-17(21)13-19(20)16-5-3-2-4-6-16/h2-12,17,19,21-22H,13-14H2,1H3/t17-,19+,20-/m0/s1
InChIKeyCFLKSMPOBQCWLR-SXLOBPIMSA-N
MW358.46 g/mol
LogP2.60
Rot. Bonds4

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 42599172) has the molecular formula C20H22O4S and a molecular weight of 358.46 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 CID42599172
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
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
InChIInChI=1S/C20H22O4S/c1-15-7-9-18(10-8-15)25(23,24)14-20(22)12-11-17(21)13-19(20)16-5-3-2-4-6-16/h2-12,17,19,21-22H,13-14H2,1H3/t17-,19+,20-/m0/s1
InChIKeyCFLKSMPOBQCWLR-SXLOBPIMSA-N
XLogP2.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11545423
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(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11595883
Rac-1,1,1-trifluoro-2-(4-(2-isopropylphenylsulfonyl)phenyl)propan-2-ol
CID 52945262
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CID 52946156
1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472
1-[2-(4-Hydroxymethylphenyl)cyclopenten-1-yl]-4-(methylsulfonyl)benzene
CID 10426661
(3S,4S,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11538009
(3S,4S,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11639352
3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enol
CID 18969768
(1R)-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 25324440
1-(Benzylsulfonyl)-2-phenyl-2-propanol
CID 4255750

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 42599172) 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.
What is the InChIKey of (1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol?
The InChIKey is CFLKSMPOBQCWLR-SXLOBPIMSA-N. The full InChI is InChI=1S/C20H22O4S/c1-15-7-9-18(10-8-15)25(23,24)14-20(22)12-11-17(21)13-19(20)16-5-3-2-4-6-16/h2-12,17,19,21-22H,13-14H2,1H3/t17-,19+,20-/m0/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 358.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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 42599172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).