3-nonylbenzenesulfonic acid

C15H24O3S — CID 14941614

IUPAC3-nonylbenzenesulfonic acid
SMILESCCCCCCCCCc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C15H24O3S/c1-2-3-4-5-6-7-8-10-14-11-9-12-15(13-14)19(16,17)18/h9,11-13H,2-8,10H2,1H3,(H,16,17,18)
InChIKeyKIARZJWXAPZVQI-UHFFFAOYSA-N
MW284.42 g/mol
LogP4.23
Rot. Bonds9

About 3-nonylbenzenesulfonic acid

3-nonylbenzenesulfonic acid (PubChem CID 14941614) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is 3-nonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-nonylbenzenesulfonic acid
PubChem CID14941614
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name3-nonylbenzenesulfonic acid
SMILESCCCCCCCCCc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C15H24O3S/c1-2-3-4-5-6-7-8-10-14-11-9-12-15(13-14)19(16,17)18/h9,11-13H,2-8,10H2,1H3,(H,16,17,18)
InChIKeyKIARZJWXAPZVQI-UHFFFAOYSA-N
XLogP4.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.23
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

3-henicosylbenzenesulfonic acid
CID 101306236
3-nonacosylbenzenesulfonic acid
CID 101306363
sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313
magnesium bis(3-hentriacontylbenzenesulfonate)
CID 101306401
potassium 3-hexadecylbenzenesulfonate
CID 23666632
potassium 3-hentetracontylbenzenesulfonate
CID 101306573
sodium 3-octatetracontylbenzenesulfonate
CID 101306953
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
3-(10,10,10-trifluorodecyl)benzenesulfonic acid
CID 151183417
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527

Frequently Asked Questions

What is the IUPAC name of 3-nonylbenzenesulfonic acid?
The IUPAC name of 3-nonylbenzenesulfonic acid (CID 14941614) is 3-nonylbenzenesulfonic acid.
What is the SMILES notation for 3-nonylbenzenesulfonic acid?
The canonical SMILES for 3-nonylbenzenesulfonic acid is CCCCCCCCCc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-nonylbenzenesulfonic acid?
The InChIKey is KIARZJWXAPZVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-2-3-4-5-6-7-8-10-14-11-9-12-15(13-14)19(16,17)18/h9,11-13H,2-8,10H2,1H3,(H,16,17,18).
What are the key properties of 3-nonylbenzenesulfonic acid?
3-nonylbenzenesulfonic acid has a molecular weight of 284.42 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonylbenzenesulfonic acid is sourced from PubChem (CID 14941614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).