(1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol

C15H20O3S — CID 10265681

IUPAC(1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol
SMILESCC(C)[C@H]1CC[C@H](O)C=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O3S/c1-11(2)14-9-8-12(16)10-15(14)19(17,18)13-6-4-3-5-7-13/h3-7,10-12,14,16H,8-9H2,1-2H3/t12-,14+/m0/s1
InChIKeyFXLKKWLORCRFSY-GXTWGEPZSA-N
MW280.39 g/mol
LogP2.77
Rot. Bonds3

About (1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol

(1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol (PubChem CID 10265681) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is (1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol
PubChem CID10265681
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name(1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol
SMILESCC(C)[C@H]1CC[C@H](O)C=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O3S/c1-11(2)14-9-8-12(16)10-15(14)19(17,18)13-6-4-3-5-7-13/h3-7,10-12,14,16H,8-9H2,1-2H3/t12-,14+/m0/s1
InChIKeyFXLKKWLORCRFSY-GXTWGEPZSA-N
XLogP2.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol?
The IUPAC name of (1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol (CID 10265681) is (1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol?
The canonical SMILES for (1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol is CC(C)[C@H]1CC[C@H](O)C=C1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol?
The InChIKey is FXLKKWLORCRFSY-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H20O3S/c1-11(2)14-9-8-12(16)10-15(14)19(17,18)13-6-4-3-5-7-13/h3-7,10-12,14,16H,8-9H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol?
(1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol has a molecular weight of 280.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(benzenesulfonyl)-4-propan-2-ylcyclohex-2-en-1-ol is sourced from PubChem (CID 10265681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).