6-(4-sulfophenyl)tetradecanedioic acid

C20H30O7S — CID 139595203

IUPAC6-(4-sulfophenyl)tetradecanedioic acid
SMILESO=C(O)CCCCCCCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H30O7S/c21-19(22)10-5-3-1-2-4-8-16(9-6-7-11-20(23)24)17-12-14-18(15-13-17)28(25,26)27/h12-16H,1-11H2,(H,21,22)(H,23,24)(H,25,26,27)
InChIKeyHDGMOQRHBVJECH-UHFFFAOYSA-N
MW414.52 g/mol
LogP4.48
Rot. Bonds15

About 6-(4-sulfophenyl)tetradecanedioic acid

6-(4-sulfophenyl)tetradecanedioic acid (PubChem CID 139595203) has the molecular formula C20H30O7S and a molecular weight of 414.52 g/mol. Its IUPAC name is 6-(4-sulfophenyl)tetradecanedioic acid.

Molecular Properties

Compound Name6-(4-sulfophenyl)tetradecanedioic acid
PubChem CID139595203
Molecular FormulaC20H30O7S
Molecular Weight414.52 g/mol
Exact Mass414.17
IUPAC Name6-(4-sulfophenyl)tetradecanedioic acid
SMILESO=C(O)CCCCCCCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H30O7S/c21-19(22)10-5-3-1-2-4-8-16(9-6-7-11-20(23)24)17-12-14-18(15-13-17)28(25,26)27/h12-16H,1-11H2,(H,21,22)(H,23,24)(H,25,26,27)
InChIKeyHDGMOQRHBVJECH-UHFFFAOYSA-N
XLogP4.48
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.48
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)tetradecanedioic acid?
The IUPAC name of 6-(4-sulfophenyl)tetradecanedioic acid (CID 139595203) is 6-(4-sulfophenyl)tetradecanedioic acid.
What is the SMILES notation for 6-(4-sulfophenyl)tetradecanedioic acid?
The canonical SMILES for 6-(4-sulfophenyl)tetradecanedioic acid is O=C(O)CCCCCCCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 6-(4-sulfophenyl)tetradecanedioic acid?
The InChIKey is HDGMOQRHBVJECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O7S/c21-19(22)10-5-3-1-2-4-8-16(9-6-7-11-20(23)24)17-12-14-18(15-13-17)28(25,26)27/h12-16H,1-11H2,(H,21,22)(H,23,24)(H,25,26,27).
What are the key properties of 6-(4-sulfophenyl)tetradecanedioic acid?
6-(4-sulfophenyl)tetradecanedioic acid has a molecular weight of 414.52 g/mol, XLogP of 4.48, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-sulfophenyl)tetradecanedioic acid is sourced from PubChem (CID 139595203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).