(1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol

C14H18O3S — CID 10015780

IUPAC(1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol
SMILESCC[C@H]1CC[C@H](O)C=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O3S/c1-2-11-8-9-12(15)10-14(11)18(16,17)13-6-4-3-5-7-13/h3-7,10-12,15H,2,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyHZISSQMZYDGSDK-RYUDHWBXSA-N
MW266.36 g/mol
LogP2.53
Rot. Bonds3

About (1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol

(1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol (PubChem CID 10015780) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is (1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol
PubChem CID10015780
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name(1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol
SMILESCC[C@H]1CC[C@H](O)C=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O3S/c1-2-11-8-9-12(15)10-14(11)18(16,17)13-6-4-3-5-7-13/h3-7,10-12,15H,2,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyHZISSQMZYDGSDK-RYUDHWBXSA-N
XLogP2.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4S)-3-(benzenesulfonyl)-4-methylcyclohept-2-en-1-ol
CID 10038565
(S)-1-Phenyl-2-(phenylsulfonyl)ethanol
CID 11184587
(1R)-2-(benzenesulfonyl)-1-phenylethanol
CID 12495322
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
CID 101483657
3-(Benzenesulfonyl)-2-fluoro-1-phenylhex-2-en-1-ol
CID 134853381
3-(2,2-Difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentan-1-ol
CID 163297745
(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
CID 12958388
(E)-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol
CID 14296283
(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol
CID 14296286
(E)-2-(4-methylphenyl)sulfonyl-1-phenylpent-2-ene-1,4-diol
CID 14296288
(E)-2,5-dimethyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol
CID 14296290
(E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol
CID 14296292

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol?
The IUPAC name of (1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol (CID 10015780) is (1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol?
The canonical SMILES for (1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol is CC[C@H]1CC[C@H](O)C=C1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol?
The InChIKey is HZISSQMZYDGSDK-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18O3S/c1-2-11-8-9-12(15)10-14(11)18(16,17)13-6-4-3-5-7-13/h3-7,10-12,15H,2,8-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of (1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol?
(1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol has a molecular weight of 266.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol is sourced from PubChem (CID 10015780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).