azane;2-hexan-3-yl-4-methylbenzenesulfonic acid

C13H23NO3S — CID 87674725

IUPACazane;2-hexan-3-yl-4-methylbenzenesulfonic acid
SMILESCCCC(CC)c1cc(C)ccc1S(=O)(=O)O.N
InChIInChI=1S/C13H20O3S.H3N/c1-4-6-11(5-2)12-9-10(3)7-8-13(12)17(14,15)16;/h7-9,11H,4-6H2,1-3H3,(H,14,15,16);1H3
InChIKeyZYMCHRRYQSISQW-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.70
Rot. Bonds5

About azane;2-hexan-3-yl-4-methylbenzenesulfonic acid

azane;2-hexan-3-yl-4-methylbenzenesulfonic acid (PubChem CID 87674725) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is azane;2-hexan-3-yl-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameazane;2-hexan-3-yl-4-methylbenzenesulfonic acid
PubChem CID87674725
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Nameazane;2-hexan-3-yl-4-methylbenzenesulfonic acid
SMILESCCCC(CC)c1cc(C)ccc1S(=O)(=O)O.N
InChIInChI=1S/C13H20O3S.H3N/c1-4-6-11(5-2)12-9-10(3)7-8-13(12)17(14,15)16;/h7-9,11H,4-6H2,1-3H3,(H,14,15,16);1H3
InChIKeyZYMCHRRYQSISQW-UHFFFAOYSA-N
XLogP3.70
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid
CID 87104510
2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid
CID 88511178
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
1-chloro-2-heptan-4-yl-4-methylbenzene
CID 134594279
2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
CID 86648274
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379
2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid
CID 175332727
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate
CID 101149085
2-(2-fluorodecyl)-4-methylbenzenesulfonic acid
CID 88618423
1-heptan-4-yl-2,4-dimethylbenzene
CID 142336118
2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid
CID 141431944

Frequently Asked Questions

What is the IUPAC name of azane;2-hexan-3-yl-4-methylbenzenesulfonic acid?
The IUPAC name of azane;2-hexan-3-yl-4-methylbenzenesulfonic acid (CID 87674725) is azane;2-hexan-3-yl-4-methylbenzenesulfonic acid.
What is the SMILES notation for azane;2-hexan-3-yl-4-methylbenzenesulfonic acid?
The canonical SMILES for azane;2-hexan-3-yl-4-methylbenzenesulfonic acid is CCCC(CC)c1cc(C)ccc1S(=O)(=O)O.N.
What is the InChIKey of azane;2-hexan-3-yl-4-methylbenzenesulfonic acid?
The InChIKey is ZYMCHRRYQSISQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S.H3N/c1-4-6-11(5-2)12-9-10(3)7-8-13(12)17(14,15)16;/h7-9,11H,4-6H2,1-3H3,(H,14,15,16);1H3.
What are the key properties of azane;2-hexan-3-yl-4-methylbenzenesulfonic acid?
azane;2-hexan-3-yl-4-methylbenzenesulfonic acid has a molecular weight of 273.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-hexan-3-yl-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87674725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).