2,3-diheptylbenzenesulfonic acid

C20H34O3S — CID 122610793

IUPAC2,3-diheptylbenzenesulfonic acid
SMILESCCCCCCCc1cccc(S(=O)(=O)O)c1CCCCCCC
InChIInChI=1S/C20H34O3S/c1-3-5-7-9-11-14-18-15-13-17-20(24(21,22)23)19(18)16-12-10-8-6-4-2/h13,15,17H,3-12,14,16H2,1-2H3,(H,21,22,23)
InChIKeyNBIINTKDIGURLD-UHFFFAOYSA-N
MW354.56 g/mol
LogP5.96
Rot. Bonds13

About 2,3-diheptylbenzenesulfonic acid

2,3-diheptylbenzenesulfonic acid (PubChem CID 122610793) has the molecular formula C20H34O3S and a molecular weight of 354.56 g/mol. Its IUPAC name is 2,3-diheptylbenzenesulfonic acid.

Molecular Properties

Compound Name2,3-diheptylbenzenesulfonic acid
PubChem CID122610793
Molecular FormulaC20H34O3S
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name2,3-diheptylbenzenesulfonic acid
SMILESCCCCCCCc1cccc(S(=O)(=O)O)c1CCCCCCC
InChIInChI=1S/C20H34O3S/c1-3-5-7-9-11-14-18-15-13-17-20(24(21,22)23)19(18)16-12-10-8-6-4-2/h13,15,17H,3-12,14,16H2,1-2H3,(H,21,22,23)
InChIKeyNBIINTKDIGURLD-UHFFFAOYSA-N
XLogP5.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
2-prop-2-enyl-3-tetradecylbenzenesulfonic acid
CID 175204533
3-dodecyl-2-prop-2-enylbenzenesulfonic acid
CID 87064994
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-octylbenzene-1,2-disulfonic acid
CID 18944592
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
lithium 2-dodecylbenzenesulfonic acid
CID 22564411

Frequently Asked Questions

What is the IUPAC name of 2,3-diheptylbenzenesulfonic acid?
The IUPAC name of 2,3-diheptylbenzenesulfonic acid (CID 122610793) is 2,3-diheptylbenzenesulfonic acid.
What is the SMILES notation for 2,3-diheptylbenzenesulfonic acid?
The canonical SMILES for 2,3-diheptylbenzenesulfonic acid is CCCCCCCc1cccc(S(=O)(=O)O)c1CCCCCCC.
What is the InChIKey of 2,3-diheptylbenzenesulfonic acid?
The InChIKey is NBIINTKDIGURLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3S/c1-3-5-7-9-11-14-18-15-13-17-20(24(21,22)23)19(18)16-12-10-8-6-4-2/h13,15,17H,3-12,14,16H2,1-2H3,(H,21,22,23).
What are the key properties of 2,3-diheptylbenzenesulfonic acid?
2,3-diheptylbenzenesulfonic acid has a molecular weight of 354.56 g/mol, XLogP of 5.96, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diheptylbenzenesulfonic acid is sourced from PubChem (CID 122610793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).