4-(4-sulfophenyl)nonanoic acid

C15H22O5S — CID 102210354

IUPAC4-(4-sulfophenyl)nonanoic acid
SMILESCCCCCC(CCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H22O5S/c1-2-3-4-5-12(8-11-15(16)17)13-6-9-14(10-7-13)21(18,19)20/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyNCVHFVDVYQHXFB-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.46
Rot. Bonds9

About 4-(4-sulfophenyl)nonanoic acid

4-(4-sulfophenyl)nonanoic acid (PubChem CID 102210354) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 4-(4-sulfophenyl)nonanoic acid.

Molecular Properties

Compound Name4-(4-sulfophenyl)nonanoic acid
PubChem CID102210354
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name4-(4-sulfophenyl)nonanoic acid
SMILESCCCCCC(CCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H22O5S/c1-2-3-4-5-12(8-11-15(16)17)13-6-9-14(10-7-13)21(18,19)20/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyNCVHFVDVYQHXFB-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

9-(4-sulfophenyl)octadecanoic acid
CID 141320101
5-(4-sulfophenyl)dodecanoic acid
CID 139597216
4-phenyldodecanoic acid
CID 67722235
8-(4-hydroxyphenyl)octadecanoic acid
CID 101311385
4-(5-methyldodecan-3-yl)benzenesulfonic acid
CID 18342260
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
11-phenyloctadecanoic acid
CID 101320092
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
6-phenyloctadecanoic acid
CID 56981512
4-decan-5-ylbenzenesulfonate
CID 140652920
sodium 4-pentadecan-8-ylbenzenesulfonate
CID 100958990

Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfophenyl)nonanoic acid?
The IUPAC name of 4-(4-sulfophenyl)nonanoic acid (CID 102210354) is 4-(4-sulfophenyl)nonanoic acid.
What is the SMILES notation for 4-(4-sulfophenyl)nonanoic acid?
The canonical SMILES for 4-(4-sulfophenyl)nonanoic acid is CCCCCC(CCC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-sulfophenyl)nonanoic acid?
The InChIKey is NCVHFVDVYQHXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-2-3-4-5-12(8-11-15(16)17)13-6-9-14(10-7-13)21(18,19)20/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,16,17)(H,18,19,20).
What are the key properties of 4-(4-sulfophenyl)nonanoic acid?
4-(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 4-(4-sulfophenyl)nonanoic acid is sourced from PubChem (CID 102210354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).