2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid

C12H15ClO4S — CID 79434809

IUPAC2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO4S/c1-2-18(16,17)8-7-11(12(14)15)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,14,15)
InChIKeyHTXHNSUJDDNLFL-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.33
Rot. Bonds6

About 2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid

2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid (PubChem CID 79434809) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
PubChem CID79434809
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC Name2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO4S/c1-2-18(16,17)8-7-11(12(14)15)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,14,15)
InChIKeyHTXHNSUJDDNLFL-UHFFFAOYSA-N
XLogP2.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462
2-(4-chlorophenyl)-4-ethoxybutanoic acid
CID 79440541
(2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid
CID 27281938
2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590790
(2S)-2,4-bis(4-chlorophenyl)butanoic acid
CID 129322566
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746
2-(4-chlorophenyl)-4-methylheptanoic acid
CID 79434395
2-(4-chlorophenyl)-4-hydroxyhexanoic acid
CID 79441149
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
2-(4-chlorophenyl)-4-methylidenehexanoic acid
CID 79440388
2-(4-chlorophenyl)-4-pyridin-4-ylbutanoic acid
CID 79019511

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid (CID 79434809) is 2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid is CCS(=O)(=O)CCC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid?
The InChIKey is HTXHNSUJDDNLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-2-18(16,17)8-7-11(12(14)15)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid?
2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid has a molecular weight of 290.77 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 79434809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).