7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid

C20H23ClO5S — CID 23047726

IUPAC7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCCCCOc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C20H23ClO5S/c1-15-6-12-18(13-7-15)27(24,25)19(20(22)23)5-3-2-4-14-26-17-10-8-16(21)9-11-17/h6-13,19H,2-5,14H2,1H3,(H,22,23)
InChIKeyBADGAWGYFUZTBG-UHFFFAOYSA-N
MW410.92 g/mol
LogP4.51
Rot. Bonds10

About 7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid

7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid (PubChem CID 23047726) has the molecular formula C20H23ClO5S and a molecular weight of 410.92 g/mol. Its IUPAC name is 7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid.

Molecular Properties

Compound Name7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid
PubChem CID23047726
Molecular FormulaC20H23ClO5S
Molecular Weight410.92 g/mol
Exact Mass410.10
IUPAC Name7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCCCCOc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C20H23ClO5S/c1-15-6-12-18(13-7-15)27(24,25)19(20(22)23)5-3-2-4-14-26-17-10-8-16(21)9-11-17/h6-13,19H,2-5,14H2,1H3,(H,22,23)
InChIKeyBADGAWGYFUZTBG-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
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

2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928
8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
CID 19878843
6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
CID 19878772
2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid
CID 23181813
7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047702
(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
CID 129382603
7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid
CID 23047844
6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid
CID 23181830
2-hydroxy-5-(4-methylphenoxy)pentanoic acid
CID 69033071
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid
CID 23047733
2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid
CID 19878738

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid?
The IUPAC name of 7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid (CID 23047726) is 7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid.
What is the SMILES notation for 7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid?
The canonical SMILES for 7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid is Cc1ccc(S(=O)(=O)C(CCCCCOc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid?
The InChIKey is BADGAWGYFUZTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO5S/c1-15-6-12-18(13-7-15)27(24,25)19(20(22)23)5-3-2-4-14-26-17-10-8-16(21)9-11-17/h6-13,19H,2-5,14H2,1H3,(H,22,23).
What are the key properties of 7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid?
7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid has a molecular weight of 410.92 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid is sourced from PubChem (CID 23047726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).