2-(benzenesulfonyl)-2-cyclohexylacetic acid

C14H18O4S — CID 82933985

IUPAC2-(benzenesulfonyl)-2-cyclohexylacetic acid
SMILESO=C(O)C(C1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O4S/c15-14(16)13(11-7-3-1-4-8-11)19(17,18)12-9-5-2-6-10-12/h2,5-6,9-11,13H,1,3-4,7-8H2,(H,15,16)
InChIKeyHBEDLXGUCQZRPH-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.49
Rot. Bonds4

About 2-(benzenesulfonyl)-2-cyclohexylacetic acid

2-(benzenesulfonyl)-2-cyclohexylacetic acid (PubChem CID 82933985) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-cyclohexylacetic acid
PubChem CID82933985
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-(benzenesulfonyl)-2-cyclohexylacetic acid
SMILESO=C(O)C(C1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O4S/c15-14(16)13(11-7-3-1-4-8-11)19(17,18)12-9-5-2-6-10-12/h2,5-6,9-11,13H,1,3-4,7-8H2,(H,15,16)
InChIKeyHBEDLXGUCQZRPH-UHFFFAOYSA-N
XLogP2.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-cyclohexylacetic acid?
The IUPAC name of 2-(benzenesulfonyl)-2-cyclohexylacetic acid (CID 82933985) is 2-(benzenesulfonyl)-2-cyclohexylacetic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-2-cyclohexylacetic acid?
The canonical SMILES for 2-(benzenesulfonyl)-2-cyclohexylacetic acid is O=C(O)C(C1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-cyclohexylacetic acid?
The InChIKey is HBEDLXGUCQZRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c15-14(16)13(11-7-3-1-4-8-11)19(17,18)12-9-5-2-6-10-12/h2,5-6,9-11,13H,1,3-4,7-8H2,(H,15,16).
What are the key properties of 2-(benzenesulfonyl)-2-cyclohexylacetic acid?
2-(benzenesulfonyl)-2-cyclohexylacetic acid has a molecular weight of 282.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-cyclohexylacetic acid is sourced from PubChem (CID 82933985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).