3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid

C19H21ClO4S — CID 71057158

IUPAC3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C)c(Cl)cc2CCC(=O)O)c(C)c1
InChIInChI=1S/C19H21ClO4S/c1-4-25(23,24)15-6-7-16(12(2)9-15)17-10-13(3)18(20)11-14(17)5-8-19(21)22/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyHUSCMLPCMYCCPC-UHFFFAOYSA-N
MW380.89 g/mol
LogP4.43
Rot. Bonds6

About 3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid

3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid (PubChem CID 71057158) has the molecular formula C19H21ClO4S and a molecular weight of 380.89 g/mol. Its IUPAC name is 3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid
PubChem CID71057158
Molecular FormulaC19H21ClO4S
Molecular Weight380.89 g/mol
Exact Mass380.08
IUPAC Name3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C)c(Cl)cc2CCC(=O)O)c(C)c1
InChIInChI=1S/C19H21ClO4S/c1-4-25(23,24)15-6-7-16(12(2)9-15)17-10-13(3)18(20)11-14(17)5-8-19(21)22/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyHUSCMLPCMYCCPC-UHFFFAOYSA-N
XLogP4.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.89
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid?
The IUPAC name of 3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid (CID 71057158) is 3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid is CCS(=O)(=O)c1ccc(-c2cc(C)c(Cl)cc2CCC(=O)O)c(C)c1.
What is the InChIKey of 3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid?
The InChIKey is HUSCMLPCMYCCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4S/c1-4-25(23,24)15-6-7-16(12(2)9-15)17-10-13(3)18(20)11-14(17)5-8-19(21)22/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22).
What are the key properties of 3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid?
3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid has a molecular weight of 380.89 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid is sourced from PubChem (CID 71057158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).