5-dodecyl-2-sulfooxybenzoic acid

C19H30O6S — CID 19779159

IUPAC5-dodecyl-2-sulfooxybenzoic acid
SMILESCCCCCCCCCCCCc1ccc(OS(=O)(=O)O)c(C(=O)O)c1
InChIInChI=1S/C19H30O6S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-18(25-26(22,23)24)17(15-16)19(20)21/h13-15H,2-12H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyIFYCUWVVPSVOSD-UHFFFAOYSA-N
MW386.51 g/mol
LogP5.03
Rot. Bonds14

About 5-dodecyl-2-sulfooxybenzoic acid

5-dodecyl-2-sulfooxybenzoic acid (PubChem CID 19779159) has the molecular formula C19H30O6S and a molecular weight of 386.51 g/mol. Its IUPAC name is 5-dodecyl-2-sulfooxybenzoic acid.

Molecular Properties

Compound Name5-dodecyl-2-sulfooxybenzoic acid
PubChem CID19779159
Molecular FormulaC19H30O6S
Molecular Weight386.51 g/mol
Exact Mass386.18
IUPAC Name5-dodecyl-2-sulfooxybenzoic acid
SMILESCCCCCCCCCCCCc1ccc(OS(=O)(=O)O)c(C(=O)O)c1
InChIInChI=1S/C19H30O6S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-18(25-26(22,23)24)17(15-16)19(20)21/h13-15H,2-12H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyIFYCUWVVPSVOSD-UHFFFAOYSA-N
XLogP5.03
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 55.03
H-Bond Donors ≤ 52
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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Related Compounds

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2-fluoro-4-nonylbenzoic acid
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5-hexyl-2-(methylamino)benzoic acid
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CID 101311329
sodium 2-carboxy-5-hexylphenolate
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Frequently Asked Questions

What is the IUPAC name of 5-dodecyl-2-sulfooxybenzoic acid?
The IUPAC name of 5-dodecyl-2-sulfooxybenzoic acid (CID 19779159) is 5-dodecyl-2-sulfooxybenzoic acid.
What is the SMILES notation for 5-dodecyl-2-sulfooxybenzoic acid?
The canonical SMILES for 5-dodecyl-2-sulfooxybenzoic acid is CCCCCCCCCCCCc1ccc(OS(=O)(=O)O)c(C(=O)O)c1.
What is the InChIKey of 5-dodecyl-2-sulfooxybenzoic acid?
The InChIKey is IFYCUWVVPSVOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-18(25-26(22,23)24)17(15-16)19(20)21/h13-15H,2-12H2,1H3,(H,20,21)(H,22,23,24).
What are the key properties of 5-dodecyl-2-sulfooxybenzoic acid?
5-dodecyl-2-sulfooxybenzoic acid has a molecular weight of 386.51 g/mol, XLogP of 5.03, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-2-sulfooxybenzoic acid is sourced from PubChem (CID 19779159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).