2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid

C14H16O5S — CID 142757652

IUPAC2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid
SMILESO=C1CCCC(C(C(=O)O)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H16O5S/c15-11-6-4-5-10(9-11)13(14(16)17)20(18,19)12-7-2-1-3-8-12/h1-3,7-8,10,13H,4-6,9H2,(H,16,17)
InChIKeyRELVHBOSFYLMEW-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.67
Rot. Bonds4

About 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid

2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid (PubChem CID 142757652) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid
PubChem CID142757652
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid
SMILESO=C1CCCC(C(C(=O)O)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H16O5S/c15-11-6-4-5-10(9-11)13(14(16)17)20(18,19)12-7-2-1-3-8-12/h1-3,7-8,10,13H,4-6,9H2,(H,16,17)
InChIKeyRELVHBOSFYLMEW-UHFFFAOYSA-N
XLogP1.67
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid?
The IUPAC name of 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid (CID 142757652) is 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid?
The canonical SMILES for 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid is O=C1CCCC(C(C(=O)O)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid?
The InChIKey is RELVHBOSFYLMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c15-11-6-4-5-10(9-11)13(14(16)17)20(18,19)12-7-2-1-3-8-12/h1-3,7-8,10,13H,4-6,9H2,(H,16,17).
What are the key properties of 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid?
2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid has a molecular weight of 296.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid is sourced from PubChem (CID 142757652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).