8-(4-sulfophenyl)nonanoic acid

C15H22O5S — CID 102066155

IUPAC8-(4-sulfophenyl)nonanoic acid
SMILESCC(CCCCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H22O5S/c1-12(6-4-2-3-5-7-15(16)17)13-8-10-14(11-9-13)21(18,19)20/h8-12H,2-7H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyZXGROFOELRCPHY-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.46
Rot. Bonds9

About 8-(4-sulfophenyl)nonanoic acid

8-(4-sulfophenyl)nonanoic acid (PubChem CID 102066155) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 8-(4-sulfophenyl)nonanoic acid.

Molecular Properties

Compound Name8-(4-sulfophenyl)nonanoic acid
PubChem CID102066155
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name8-(4-sulfophenyl)nonanoic acid
SMILESCC(CCCCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H22O5S/c1-12(6-4-2-3-5-7-15(16)17)13-8-10-14(11-9-13)21(18,19)20/h8-12H,2-7H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyZXGROFOELRCPHY-UHFFFAOYSA-N
XLogP3.46
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-Sulfamoylphenyl)propanoic acid
CID 3161908
4-Mesylphenylacetic acid
CID 572345
2-(4-Sulfamoylphenyl)acetic acid
CID 6483854
4-Mercaptohydrocinnamic Acid
CID 579784
2-(4-(Chlorosulfonyl)phenyl)acetic acid
CID 2735819
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
2-(4-(Fluorosulfonyl)phenyl)acetic acid
CID 308772
3-[4-(Chlorosulfonyl)phenyl]propanoic acid
CID 2757915
Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517
3-(4-Sulfophenyl)butyrate
CID 46173017
C3-Sulfophenyl alkyl dicarboxylic acid
CID 14921177

Frequently Asked Questions

What is the IUPAC name of 8-(4-sulfophenyl)nonanoic acid?
The IUPAC name of 8-(4-sulfophenyl)nonanoic acid (CID 102066155) is 8-(4-sulfophenyl)nonanoic acid.
What is the SMILES notation for 8-(4-sulfophenyl)nonanoic acid?
The canonical SMILES for 8-(4-sulfophenyl)nonanoic acid is CC(CCCCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 8-(4-sulfophenyl)nonanoic acid?
The InChIKey is ZXGROFOELRCPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-12(6-4-2-3-5-7-15(16)17)13-8-10-14(11-9-13)21(18,19)20/h8-12H,2-7H2,1H3,(H,16,17)(H,18,19,20).
What are the key properties of 8-(4-sulfophenyl)nonanoic acid?
8-(4-sulfophenyl)nonanoic acid has a molecular weight of 314.40 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-sulfophenyl)nonanoic acid is sourced from PubChem (CID 102066155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).