3-(4-sulfophenyl)hexanedioic acid

C12H14O7S — CID 101147798

IUPAC3-(4-sulfophenyl)hexanedioic acid
SMILESO=C(O)CCC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H14O7S/c13-11(14)6-3-9(7-12(15)16)8-1-4-10(5-2-8)20(17,18)19/h1-2,4-5,9H,3,6-7H2,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyNJBHOBKMQCLLAD-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.36
Rot. Bonds7

About 3-(4-sulfophenyl)hexanedioic acid

3-(4-sulfophenyl)hexanedioic acid (PubChem CID 101147798) has the molecular formula C12H14O7S and a molecular weight of 302.30 g/mol. Its IUPAC name is 3-(4-sulfophenyl)hexanedioic acid.

Molecular Properties

Compound Name3-(4-sulfophenyl)hexanedioic acid
PubChem CID101147798
Molecular FormulaC12H14O7S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Name3-(4-sulfophenyl)hexanedioic acid
SMILESO=C(O)CCC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H14O7S/c13-11(14)6-3-9(7-12(15)16)8-1-4-10(5-2-8)20(17,18)19/h1-2,4-5,9H,3,6-7H2,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyNJBHOBKMQCLLAD-UHFFFAOYSA-N
XLogP1.36
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfophenyl)hexanedioic acid?
The IUPAC name of 3-(4-sulfophenyl)hexanedioic acid (CID 101147798) is 3-(4-sulfophenyl)hexanedioic acid.
What is the SMILES notation for 3-(4-sulfophenyl)hexanedioic acid?
The canonical SMILES for 3-(4-sulfophenyl)hexanedioic acid is O=C(O)CCC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-(4-sulfophenyl)hexanedioic acid?
The InChIKey is NJBHOBKMQCLLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7S/c13-11(14)6-3-9(7-12(15)16)8-1-4-10(5-2-8)20(17,18)19/h1-2,4-5,9H,3,6-7H2,(H,13,14)(H,15,16)(H,17,18,19).
What are the key properties of 3-(4-sulfophenyl)hexanedioic acid?
3-(4-sulfophenyl)hexanedioic acid has a molecular weight of 302.30 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfophenyl)hexanedioic acid is sourced from PubChem (CID 101147798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).