6-(4-sulfophenyl)tridecanedioic acid

C19H28O7S — CID 139594360

IUPAC6-(4-sulfophenyl)tridecanedioic acid
SMILESO=C(O)CCCCCCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H28O7S/c20-18(21)9-4-2-1-3-7-15(8-5-6-10-19(22)23)16-11-13-17(14-12-16)27(24,25)26/h11-15H,1-10H2,(H,20,21)(H,22,23)(H,24,25,26)
InChIKeyBLAGYSGUDRRKNH-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.09
Rot. Bonds14

About 6-(4-sulfophenyl)tridecanedioic acid

6-(4-sulfophenyl)tridecanedioic acid (PubChem CID 139594360) has the molecular formula C19H28O7S and a molecular weight of 400.49 g/mol. Its IUPAC name is 6-(4-sulfophenyl)tridecanedioic acid.

Molecular Properties

Compound Name6-(4-sulfophenyl)tridecanedioic acid
PubChem CID139594360
Molecular FormulaC19H28O7S
Molecular Weight400.49 g/mol
Exact Mass400.16
IUPAC Name6-(4-sulfophenyl)tridecanedioic acid
SMILESO=C(O)CCCCCCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H28O7S/c20-18(21)9-4-2-1-3-7-15(8-5-6-10-19(22)23)16-11-13-17(14-12-16)27(24,25)26/h11-15H,1-10H2,(H,20,21)(H,22,23)(H,24,25,26)
InChIKeyBLAGYSGUDRRKNH-UHFFFAOYSA-N
XLogP4.09
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 6-(4-sulfophenyl)tridecanedioic acid?
The IUPAC name of 6-(4-sulfophenyl)tridecanedioic acid (CID 139594360) is 6-(4-sulfophenyl)tridecanedioic acid.
What is the SMILES notation for 6-(4-sulfophenyl)tridecanedioic acid?
The canonical SMILES for 6-(4-sulfophenyl)tridecanedioic acid is O=C(O)CCCCCCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 6-(4-sulfophenyl)tridecanedioic acid?
The InChIKey is BLAGYSGUDRRKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O7S/c20-18(21)9-4-2-1-3-7-15(8-5-6-10-19(22)23)16-11-13-17(14-12-16)27(24,25)26/h11-15H,1-10H2,(H,20,21)(H,22,23)(H,24,25,26).
What are the key properties of 6-(4-sulfophenyl)tridecanedioic acid?
6-(4-sulfophenyl)tridecanedioic acid has a molecular weight of 400.49 g/mol, XLogP of 4.09, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-sulfophenyl)tridecanedioic acid is sourced from PubChem (CID 139594360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).