azane;3,4-dimethyl-2-nonylbenzenesulfonic acid

C17H31NO3S — CID 173344660

IUPACazane;3,4-dimethyl-2-nonylbenzenesulfonic acid
SMILESCCCCCCCCCc1c(S(=O)(=O)O)ccc(C)c1C.N
InChIInChI=1S/C17H28O3S.H3N/c1-4-5-6-7-8-9-10-11-16-15(3)14(2)12-13-17(16)21(18,19)20;/h12-13H,4-11H2,1-3H3,(H,18,19,20);1H3
InChIKeyJMRSCVKVUOCSNV-UHFFFAOYSA-N
MW329.51 g/mol
LogP5.01
Rot. Bonds9

About azane;3,4-dimethyl-2-nonylbenzenesulfonic acid

azane;3,4-dimethyl-2-nonylbenzenesulfonic acid (PubChem CID 173344660) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is azane;3,4-dimethyl-2-nonylbenzenesulfonic acid.

Molecular Properties

Compound Nameazane;3,4-dimethyl-2-nonylbenzenesulfonic acid
PubChem CID173344660
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Nameazane;3,4-dimethyl-2-nonylbenzenesulfonic acid
SMILESCCCCCCCCCc1c(S(=O)(=O)O)ccc(C)c1C.N
InChIInChI=1S/C17H28O3S.H3N/c1-4-5-6-7-8-9-10-11-16-15(3)14(2)12-13-17(16)21(18,19)20;/h12-13H,4-11H2,1-3H3,(H,18,19,20);1H3
InChIKeyJMRSCVKVUOCSNV-UHFFFAOYSA-N
XLogP5.01
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid
CID 88746484
sodium 2-dodecyl-3,4-dimethylbenzenesulfonate
CID 23707138
calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)
CID 170847469
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
sodium 2,3-di(nonyl)-4-sulfophenolate
CID 170846726
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
2,3-dimethyl-6-tridecylbenzenesulfonic acid
CID 14205936
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
3,4-dioctylbenzene-1,2-disulfonic acid
CID 18944593
2-dodecyl-3-iodobenzenesulfonic acid
CID 91328043

Frequently Asked Questions

What is the IUPAC name of azane;3,4-dimethyl-2-nonylbenzenesulfonic acid?
The IUPAC name of azane;3,4-dimethyl-2-nonylbenzenesulfonic acid (CID 173344660) is azane;3,4-dimethyl-2-nonylbenzenesulfonic acid.
What is the SMILES notation for azane;3,4-dimethyl-2-nonylbenzenesulfonic acid?
The canonical SMILES for azane;3,4-dimethyl-2-nonylbenzenesulfonic acid is CCCCCCCCCc1c(S(=O)(=O)O)ccc(C)c1C.N.
What is the InChIKey of azane;3,4-dimethyl-2-nonylbenzenesulfonic acid?
The InChIKey is JMRSCVKVUOCSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S.H3N/c1-4-5-6-7-8-9-10-11-16-15(3)14(2)12-13-17(16)21(18,19)20;/h12-13H,4-11H2,1-3H3,(H,18,19,20);1H3.
What are the key properties of azane;3,4-dimethyl-2-nonylbenzenesulfonic acid?
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid has a molecular weight of 329.51 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3,4-dimethyl-2-nonylbenzenesulfonic acid is sourced from PubChem (CID 173344660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).