methyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate

C16H22O5S — CID 134872687

IUPACmethyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate
SMILESCOC(=O)CC(C1(O)CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O5S/c1-21-15(17)12-14(16(18)10-6-3-7-11-16)22(19,20)13-8-4-2-5-9-13/h2,4-5,8-9,14,18H,3,6-7,10-12H2,1H3
InChIKeyKKBUWGKSTOGJGA-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.09
Rot. Bonds5

About methyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate

methyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate (PubChem CID 134872687) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate
PubChem CID134872687
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Namemethyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate
SMILESCOC(=O)CC(C1(O)CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O5S/c1-21-15(17)12-14(16(18)10-6-3-7-11-16)22(19,20)13-8-4-2-5-9-13/h2,4-5,8-9,14,18H,3,6-7,10-12H2,1H3
InChIKeyKKBUWGKSTOGJGA-UHFFFAOYSA-N
XLogP2.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-Benzylphenyl)sulfonylhexanoic acid
CID 15667472
2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
(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-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
Phenyl(phenylsulfonyl)acetic acid
CID 275598
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid
CID 135019281
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
Cyclohexanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, methyl ester
CID 181420
7-(4-Fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047825

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate?
The IUPAC name of methyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate (CID 134872687) is methyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate is COC(=O)CC(C1(O)CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate?
The InChIKey is KKBUWGKSTOGJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-21-15(17)12-14(16(18)10-6-3-7-11-16)22(19,20)13-8-4-2-5-9-13/h2,4-5,8-9,14,18H,3,6-7,10-12H2,1H3.
What are the key properties of methyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate?
methyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate has a molecular weight of 326.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate is sourced from PubChem (CID 134872687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).