7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid

C20H23ClO4S — CID 23047702

IUPAC7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCCCCc2cccc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C20H23ClO4S/c1-15-10-12-18(13-11-15)26(24,25)19(20(22)23)9-4-2-3-6-16-7-5-8-17(21)14-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3,(H,22,23)
InChIKeyDDHMWRCNYKFKIN-UHFFFAOYSA-N
MW394.92 g/mol
LogP4.68
Rot. Bonds9

About 7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid

7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid (PubChem CID 23047702) has the molecular formula C20H23ClO4S and a molecular weight of 394.92 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid.

Molecular Properties

Compound Name7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
PubChem CID23047702
Molecular FormulaC20H23ClO4S
Molecular Weight394.92 g/mol
Exact Mass394.10
IUPAC Name7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCCCCc2cccc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C20H23ClO4S/c1-15-10-12-18(13-11-15)26(24,25)19(20(22)23)9-4-2-3-6-16-7-5-8-17(21)14-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3,(H,22,23)
InChIKeyDDHMWRCNYKFKIN-UHFFFAOYSA-N
XLogP4.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonyl)-10-phenyldecanoic acid
CID 23047834
7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047726
2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid
CID 23181813
7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid
CID 23047844
6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid
CID 23181830
2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid
CID 19878738
1-chloro-3-(7-methyloctyl)benzene
CID 168947295
5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439
N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 40712158
4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
CID 11953713
2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid
CID 56961859
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid?
The IUPAC name of 7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid (CID 23047702) is 7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid.
What is the SMILES notation for 7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid?
The canonical SMILES for 7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid is Cc1ccc(S(=O)(=O)C(CCCCCc2cccc(Cl)c2)C(=O)O)cc1.
What is the InChIKey of 7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid?
The InChIKey is DDHMWRCNYKFKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO4S/c1-15-10-12-18(13-11-15)26(24,25)19(20(22)23)9-4-2-3-6-16-7-5-8-17(21)14-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3,(H,22,23).
What are the key properties of 7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid?
7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid has a molecular weight of 394.92 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid is sourced from PubChem (CID 23047702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).