5-(4-sulfophenyl)dodecanoic acid

C18H28O5S — CID 139597216

IUPAC5-(4-sulfophenyl)dodecanoic acid
SMILESCCCCCCCC(CCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H28O5S/c1-2-3-4-5-6-8-15(9-7-10-18(19)20)16-11-13-17(14-12-16)24(21,22)23/h11-15H,2-10H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyTVQYAXFZCFPPBL-UHFFFAOYSA-N
MW356.48 g/mol
LogP4.63
Rot. Bonds12

About 5-(4-sulfophenyl)dodecanoic acid

5-(4-sulfophenyl)dodecanoic acid (PubChem CID 139597216) has the molecular formula C18H28O5S and a molecular weight of 356.48 g/mol. Its IUPAC name is 5-(4-sulfophenyl)dodecanoic acid.

Molecular Properties

Compound Name5-(4-sulfophenyl)dodecanoic acid
PubChem CID139597216
Molecular FormulaC18H28O5S
Molecular Weight356.48 g/mol
Exact Mass356.17
IUPAC Name5-(4-sulfophenyl)dodecanoic acid
SMILESCCCCCCCC(CCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H28O5S/c1-2-3-4-5-6-8-15(9-7-10-18(19)20)16-11-13-17(14-12-16)24(21,22)23/h11-15H,2-10H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyTVQYAXFZCFPPBL-UHFFFAOYSA-N
XLogP4.63
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 54.63
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'}

Analyze 5-(4-sulfophenyl)dodecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(4-sulfophenyl)octadecanoic acid
CID 141320101
4-(4-sulfophenyl)nonanoic acid
CID 102210354
8-(4-hydroxyphenyl)octadecanoic acid
CID 101311385
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
4-phenyldodecanoic acid
CID 67722235
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
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
4-(5-methyldodecan-3-yl)benzenesulfonic acid
CID 18342260
10-(4-ethenylphenyl)nonadecanoic acid
CID 100987364
sodium 4-docosan-11-ylbenzenesulfonate
CID 101217064

Frequently Asked Questions

What is the IUPAC name of 5-(4-sulfophenyl)dodecanoic acid?
The IUPAC name of 5-(4-sulfophenyl)dodecanoic acid (CID 139597216) is 5-(4-sulfophenyl)dodecanoic acid.
What is the SMILES notation for 5-(4-sulfophenyl)dodecanoic acid?
The canonical SMILES for 5-(4-sulfophenyl)dodecanoic acid is CCCCCCCC(CCCC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-(4-sulfophenyl)dodecanoic acid?
The InChIKey is TVQYAXFZCFPPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5S/c1-2-3-4-5-6-8-15(9-7-10-18(19)20)16-11-13-17(14-12-16)24(21,22)23/h11-15H,2-10H2,1H3,(H,19,20)(H,21,22,23).
What are the key properties of 5-(4-sulfophenyl)dodecanoic acid?
5-(4-sulfophenyl)dodecanoic acid has a molecular weight of 356.48 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-sulfophenyl)dodecanoic acid is sourced from PubChem (CID 139597216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).