3-nonylbenzene-1,2-disulfonic acid

C15H24O6S2 — CID 18944644

IUPAC3-nonylbenzene-1,2-disulfonic acid
SMILESCCCCCCCCCc1cccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C15H24O6S2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(22(16,17)18)15(13)23(19,20)21/h9,11-12H,2-8,10H2,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyKWKSDVGJUYDRQZ-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.47
Rot. Bonds10

About 3-nonylbenzene-1,2-disulfonic acid

3-nonylbenzene-1,2-disulfonic acid (PubChem CID 18944644) has the molecular formula C15H24O6S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-nonylbenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-nonylbenzene-1,2-disulfonic acid
PubChem CID18944644
Molecular FormulaC15H24O6S2
Molecular Weight364.49 g/mol
Exact Mass364.10
IUPAC Name3-nonylbenzene-1,2-disulfonic acid
SMILESCCCCCCCCCc1cccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C15H24O6S2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(22(16,17)18)15(13)23(19,20)21/h9,11-12H,2-8,10H2,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyKWKSDVGJUYDRQZ-UHFFFAOYSA-N
XLogP3.47
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.47
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'}

Analyze 3-nonylbenzene-1,2-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-octylbenzene-1,2-disulfonic acid
CID 18944592
2-dodecyl-6-hydroxybenzenesulfonic acid
CID 23044763
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
2,3-diheptylbenzenesulfonic acid
CID 122610793
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
2-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
2-dodecylbenzenesulfonic acid;iron
CID 87235143
sodium 2-decylbenzenesulfonic acid
CID 23072893
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512

Frequently Asked Questions

What is the IUPAC name of 3-nonylbenzene-1,2-disulfonic acid?
The IUPAC name of 3-nonylbenzene-1,2-disulfonic acid (CID 18944644) is 3-nonylbenzene-1,2-disulfonic acid.
What is the SMILES notation for 3-nonylbenzene-1,2-disulfonic acid?
The canonical SMILES for 3-nonylbenzene-1,2-disulfonic acid is CCCCCCCCCc1cccc(S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 3-nonylbenzene-1,2-disulfonic acid?
The InChIKey is KWKSDVGJUYDRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6S2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(22(16,17)18)15(13)23(19,20)21/h9,11-12H,2-8,10H2,1H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 3-nonylbenzene-1,2-disulfonic acid?
3-nonylbenzene-1,2-disulfonic acid has a molecular weight of 364.49 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonylbenzene-1,2-disulfonic acid is sourced from PubChem (CID 18944644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).