4-(4-sulfophenyl)octanedioic acid

C14H18O7S — CID 139595474

IUPAC4-(4-sulfophenyl)octanedioic acid
SMILESO=C(O)CCCC(CCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H18O7S/c15-13(16)3-1-2-10(6-9-14(17)18)11-4-7-12(8-5-11)22(19,20)21/h4-5,7-8,10H,1-3,6,9H2,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyITNHKYWGMBIQRF-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.14
Rot. Bonds9

About 4-(4-sulfophenyl)octanedioic acid

4-(4-sulfophenyl)octanedioic acid (PubChem CID 139595474) has the molecular formula C14H18O7S and a molecular weight of 330.36 g/mol. Its IUPAC name is 4-(4-sulfophenyl)octanedioic acid.

Molecular Properties

Compound Name4-(4-sulfophenyl)octanedioic acid
PubChem CID139595474
Molecular FormulaC14H18O7S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC Name4-(4-sulfophenyl)octanedioic acid
SMILESO=C(O)CCCC(CCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H18O7S/c15-13(16)3-1-2-10(6-9-14(17)18)11-4-7-12(8-5-11)22(19,20)21/h4-5,7-8,10H,1-3,6,9H2,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyITNHKYWGMBIQRF-UHFFFAOYSA-N
XLogP2.14
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.14
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 4-(4-sulfophenyl)octanedioic acid?
The IUPAC name of 4-(4-sulfophenyl)octanedioic acid (CID 139595474) is 4-(4-sulfophenyl)octanedioic acid.
What is the SMILES notation for 4-(4-sulfophenyl)octanedioic acid?
The canonical SMILES for 4-(4-sulfophenyl)octanedioic acid is O=C(O)CCCC(CCC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-sulfophenyl)octanedioic acid?
The InChIKey is ITNHKYWGMBIQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7S/c15-13(16)3-1-2-10(6-9-14(17)18)11-4-7-12(8-5-11)22(19,20)21/h4-5,7-8,10H,1-3,6,9H2,(H,15,16)(H,17,18)(H,19,20,21).
What are the key properties of 4-(4-sulfophenyl)octanedioic acid?
4-(4-sulfophenyl)octanedioic acid has a molecular weight of 330.36 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfophenyl)octanedioic acid is sourced from PubChem (CID 139595474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).