9-(4-sulfophenyl)undecanoic acid

C17H26O5S — CID 101056938

IUPAC9-(4-sulfophenyl)undecanoic acid
SMILESCCC(CCCCCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H26O5S/c1-2-14(8-6-4-3-5-7-9-17(18)19)15-10-12-16(13-11-15)23(20,21)22/h10-14H,2-9H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyOVWFNJXSFDTEDP-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.24
Rot. Bonds11

About 9-(4-sulfophenyl)undecanoic acid

9-(4-sulfophenyl)undecanoic acid (PubChem CID 101056938) has the molecular formula C17H26O5S and a molecular weight of 342.46 g/mol. Its IUPAC name is 9-(4-sulfophenyl)undecanoic acid.

Molecular Properties

Compound Name9-(4-sulfophenyl)undecanoic acid
PubChem CID101056938
Molecular FormulaC17H26O5S
Molecular Weight342.46 g/mol
Exact Mass342.15
IUPAC Name9-(4-sulfophenyl)undecanoic acid
SMILESCCC(CCCCCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H26O5S/c1-2-14(8-6-4-3-5-7-9-17(18)19)15-10-12-16(13-11-15)23(20,21)22/h10-14H,2-9H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyOVWFNJXSFDTEDP-UHFFFAOYSA-N
XLogP4.24
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.24
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
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
8-(4-Sulfophenyl)nonanoic acid
CID 102066155
C3-Sulfophenyl alkyl dicarboxylic acid
CID 14921177

Frequently Asked Questions

What is the IUPAC name of 9-(4-sulfophenyl)undecanoic acid?
The IUPAC name of 9-(4-sulfophenyl)undecanoic acid (CID 101056938) is 9-(4-sulfophenyl)undecanoic acid.
What is the SMILES notation for 9-(4-sulfophenyl)undecanoic acid?
The canonical SMILES for 9-(4-sulfophenyl)undecanoic acid is CCC(CCCCCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 9-(4-sulfophenyl)undecanoic acid?
The InChIKey is OVWFNJXSFDTEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5S/c1-2-14(8-6-4-3-5-7-9-17(18)19)15-10-12-16(13-11-15)23(20,21)22/h10-14H,2-9H2,1H3,(H,18,19)(H,20,21,22).
What are the key properties of 9-(4-sulfophenyl)undecanoic acid?
9-(4-sulfophenyl)undecanoic acid has a molecular weight of 342.46 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-sulfophenyl)undecanoic acid is sourced from PubChem (CID 101056938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).