methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate

C17H24O5S — CID 134872651

IUPACmethyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate
SMILESCOC(=O)CC(C(O)C1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O5S/c1-22-16(18)12-15(17(19)13-8-4-2-5-9-13)23(20,21)14-10-6-3-7-11-14/h3,6-7,10-11,13,15,17,19H,2,4-5,8-9,12H2,1H3
InChIKeyMEMNPZZPVHERKC-UHFFFAOYSA-N
MW340.44 g/mol
LogP2.33
Rot. Bonds6

About methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate

methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate (PubChem CID 134872651) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate
PubChem CID134872651
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Namemethyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate
SMILESCOC(=O)CC(C(O)C1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O5S/c1-22-16(18)12-15(17(19)13-8-4-2-5-9-13)23(20,21)14-10-6-3-7-11-14/h3,6-7,10-11,13,15,17,19H,2,4-5,8-9,12H2,1H3
InChIKeyMEMNPZZPVHERKC-UHFFFAOYSA-N
XLogP2.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
sodium (4R,5S)-6-hydroxy-5-(4-methylsulfonylphenyl)-4-phenylhexanoate
CID 44323818
Rofecoxib-threo-3,4-dihydrohydroxy acid
CID 44323831
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
ROFECOXIB_met005
CID 74995008
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate?
The IUPAC name of methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate (CID 134872651) is methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate is COC(=O)CC(C(O)C1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate?
The InChIKey is MEMNPZZPVHERKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5S/c1-22-16(18)12-15(17(19)13-8-4-2-5-9-13)23(20,21)14-10-6-3-7-11-14/h3,6-7,10-11,13,15,17,19H,2,4-5,8-9,12H2,1H3.
What are the key properties of methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate?
methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate has a molecular weight of 340.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate is sourced from PubChem (CID 134872651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).