(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol

C17H24O3S — CID 134931126

IUPAC(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
SMILESC=C([C@H](C)[C@@H](O)C1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O3S/c1-13(17(18)15-9-5-3-6-10-15)14(2)21(19,20)16-11-7-4-8-12-16/h4,7-8,11-13,15,17-18H,2-3,5-6,9-10H2,1H3/t13-,17+/m0/s1
InChIKeyRRHCKWLAZFZCMM-SUMWQHHRSA-N
MW308.44 g/mol
LogP3.55
Rot. Bonds5

About (1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol

(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol (PubChem CID 134931126) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is (1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
PubChem CID134931126
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
SMILESC=C([C@H](C)[C@@H](O)C1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O3S/c1-13(17(18)15-9-5-3-6-10-15)14(2)21(19,20)16-11-7-4-8-12-16/h4,7-8,11-13,15,17-18H,2-3,5-6,9-10H2,1H3/t13-,17+/m0/s1
InChIKeyRRHCKWLAZFZCMM-SUMWQHHRSA-N
XLogP3.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(3S,4S,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
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CID 10038565
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
CID 101483657
2,2-Bis(benzenesulfonyl)-1-cyclohexyl-2-fluoroethanol
CID 101783929
1,1-Bis(benzenesulfonyl)-1-fluoro-4-phenylbutan-2-ol
CID 101783932
Cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)methanol
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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol?
The IUPAC name of (1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol (CID 134931126) is (1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol.
What is the SMILES notation for (1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol?
The canonical SMILES for (1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol is C=C([C@H](C)[C@@H](O)C1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol?
The InChIKey is RRHCKWLAZFZCMM-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H24O3S/c1-13(17(18)15-9-5-3-6-10-15)14(2)21(19,20)16-11-7-4-8-12-16/h4,7-8,11-13,15,17-18H,2-3,5-6,9-10H2,1H3/t13-,17+/m0/s1.
What are the key properties of (1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol?
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol has a molecular weight of 308.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol is sourced from PubChem (CID 134931126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).