2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid

C14H15ClO5S — CID 152538554

IUPAC2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid
SMILESO=C1CCCC(C(C(=O)O)S(=O)(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C14H15ClO5S/c15-10-4-2-6-12(8-10)21(19,20)13(14(17)18)9-3-1-5-11(16)7-9/h2,4,6,8-9,13H,1,3,5,7H2,(H,17,18)
InChIKeyYLAXMRZJBNDUKG-UHFFFAOYSA-N
MW330.79 g/mol
LogP2.33
Rot. Bonds4

About 2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid

2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid (PubChem CID 152538554) has the molecular formula C14H15ClO5S and a molecular weight of 330.79 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid
PubChem CID152538554
Molecular FormulaC14H15ClO5S
Molecular Weight330.79 g/mol
Exact Mass330.03
IUPAC Name2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid
SMILESO=C1CCCC(C(C(=O)O)S(=O)(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C14H15ClO5S/c15-10-4-2-6-12(8-10)21(19,20)13(14(17)18)9-3-1-5-11(16)7-9/h2,4,6,8-9,13H,1,3,5,7H2,(H,17,18)
InChIKeyYLAXMRZJBNDUKG-UHFFFAOYSA-N
XLogP2.33
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)sulfonyl-2-cycloheptylacetic acid
CID 82934246
methyl 2-(3-chlorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate
CID 67267953
3-[(3-chlorophenyl)sulfonyl-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one
CID 67266856
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CID 174519850
3-chloro-N-(2-cyclopentyl-2-hydroxyethyl)benzenesulfonamide
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(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
2-(3-chlorophenyl)sulfonyl-1-cyclopropylethanol
CID 106585025
(3S)-3-[(2S)-1-oxo-1-phenylpropan-2-yl]cyclohexan-1-one
CID 10353801
2-(3-chlorophenyl)sulfonylcyclohexan-1-one
CID 64636185
1-chloro-3-(1-chloroethylsulfonyl)benzene
CID 173357719
2-(3-chloroanilino)-2-cyclopentylacetic acid
CID 55035047
3-(benzenesulfonyl)cyclopentan-1-one
CID 64722631

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid?
The IUPAC name of 2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid (CID 152538554) is 2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid.
What is the SMILES notation for 2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid?
The canonical SMILES for 2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid is O=C1CCCC(C(C(=O)O)S(=O)(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of 2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid?
The InChIKey is YLAXMRZJBNDUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO5S/c15-10-4-2-6-12(8-10)21(19,20)13(14(17)18)9-3-1-5-11(16)7-9/h2,4,6,8-9,13H,1,3,5,7H2,(H,17,18).
What are the key properties of 2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid?
2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid has a molecular weight of 330.79 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid is sourced from PubChem (CID 152538554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).