3-(4-sulfophenyl)pentanedioic acid

C11H12O7S — CID 14921177

IUPAC3-(4-sulfophenyl)pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H12O7S/c12-10(13)5-8(6-11(14)15)7-1-3-9(4-2-7)19(16,17)18/h1-4,8H,5-6H2,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyJZYCHTVMKGVCNJ-UHFFFAOYSA-N
MW288.28 g/mol
LogP0.97
Rot. Bonds6

About 3-(4-sulfophenyl)pentanedioic acid

3-(4-sulfophenyl)pentanedioic acid (PubChem CID 14921177) has the molecular formula C11H12O7S and a molecular weight of 288.28 g/mol. Its IUPAC name is 3-(4-sulfophenyl)pentanedioic acid.

Molecular Properties

Compound Name3-(4-sulfophenyl)pentanedioic acid
PubChem CID14921177
Molecular FormulaC11H12O7S
Molecular Weight288.28 g/mol
Exact Mass288.03
IUPAC Name3-(4-sulfophenyl)pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H12O7S/c12-10(13)5-8(6-11(14)15)7-1-3-9(4-2-7)19(16,17)18/h1-4,8H,5-6H2,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyJZYCHTVMKGVCNJ-UHFFFAOYSA-N
XLogP0.97
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Sulfamoylphenyl)propanoic acid
CID 3161908
2-(4-Sulfamoylphenyl)acetic acid
CID 6483854
2-(4-(Chlorosulfonyl)phenyl)acetic acid
CID 2735819
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
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
C11-Sulfophenyl alkyl carboxylic acid
CID 101056938
8-(4-Sulfophenyl)octanoic acid
CID 53987276
10-(4-Sulfophenyl)decanoic acid
CID 100942782

Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfophenyl)pentanedioic acid?
The IUPAC name of 3-(4-sulfophenyl)pentanedioic acid (CID 14921177) is 3-(4-sulfophenyl)pentanedioic acid.
What is the SMILES notation for 3-(4-sulfophenyl)pentanedioic acid?
The canonical SMILES for 3-(4-sulfophenyl)pentanedioic acid is O=C(O)CC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-(4-sulfophenyl)pentanedioic acid?
The InChIKey is JZYCHTVMKGVCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O7S/c12-10(13)5-8(6-11(14)15)7-1-3-9(4-2-7)19(16,17)18/h1-4,8H,5-6H2,(H,12,13)(H,14,15)(H,16,17,18).
What are the key properties of 3-(4-sulfophenyl)pentanedioic acid?
3-(4-sulfophenyl)pentanedioic acid has a molecular weight of 288.28 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfophenyl)pentanedioic acid is sourced from PubChem (CID 14921177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).