2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid

C20H23ClO5S — CID 23047891

IUPAC2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid
SMILESCOc1ccccc1CCCCCC(C(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClO5S/c1-26-18-9-6-5-8-15(18)7-3-2-4-10-19(20(22)23)27(24,25)17-13-11-16(21)12-14-17/h5-6,8-9,11-14,19H,2-4,7,10H2,1H3,(H,22,23)
InChIKeyDRTGRHOTZDZJAY-UHFFFAOYSA-N
MW410.92 g/mol
LogP4.38
Rot. Bonds10

About 2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid

2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid (PubChem CID 23047891) has the molecular formula C20H23ClO5S and a molecular weight of 410.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid
PubChem CID23047891
Molecular FormulaC20H23ClO5S
Molecular Weight410.92 g/mol
Exact Mass410.10
IUPAC Name2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid
SMILESCOc1ccccc1CCCCCC(C(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClO5S/c1-26-18-9-6-5-8-15(18)7-3-2-4-10-19(20(22)23)27(24,25)17-13-11-16(21)12-14-17/h5-6,8-9,11-14,19H,2-4,7,10H2,1H3,(H,22,23)
InChIKeyDRTGRHOTZDZJAY-UHFFFAOYSA-N
XLogP4.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid
CID 23047844
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7-(2-methoxyphenyl)heptanoic acid
CID 59451681
2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine
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5-(2-methoxyphenyl)pentanoic acid
CID 25050817
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CID 1363556
2-(2-methoxyphenyl)sulfonylpentanoic acid
CID 83037663
2-(4-chlorophenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240973
3-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110298815
1-(4-chlorophenyl)sulfonyl-3-[(2-methoxyphenyl)methyl]urea
CID 44586473
(2R)-2-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)ethanamine
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2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid
CID 23181813

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid (CID 23047891) is 2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid is COc1ccccc1CCCCCC(C(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid?
The InChIKey is DRTGRHOTZDZJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO5S/c1-26-18-9-6-5-8-15(18)7-3-2-4-10-19(20(22)23)27(24,25)17-13-11-16(21)12-14-17/h5-6,8-9,11-14,19H,2-4,7,10H2,1H3,(H,22,23).
What are the key properties of 2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid?
2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid has a molecular weight of 410.92 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid is sourced from PubChem (CID 23047891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).