3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid

C13H17NO3S — CID 118666668

IUPAC3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCC(C)C)c1C#N
InChIInChI=1S/C13H17NO3S/c1-9(2)4-6-11-12(8-14)10(3)5-7-13(11)18(15,16)17/h5,7,9H,4,6H2,1-3H3,(H,15,16,17)
InChIKeyZIIGJIRNHWRKED-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.70
Rot. Bonds4

About 3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid

3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid (PubChem CID 118666668) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid
PubChem CID118666668
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCC(C)C)c1C#N
InChIInChI=1S/C13H17NO3S/c1-9(2)4-6-11-12(8-14)10(3)5-7-13(11)18(15,16)17/h5,7,9H,4,6H2,1-3H3,(H,15,16,17)
InChIKeyZIIGJIRNHWRKED-UHFFFAOYSA-N
XLogP2.70
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid
CID 175532559
3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid
CID 88746484
3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride
CID 131570108
2-methyl-4-(3-methylbutyl)benzenesulfonic acid
CID 123716820
2-(hydroxymethyl)-3,6-dimethylbenzonitrile
CID 171015618
N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide
CID 103920607
3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid
CID 88699237
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
4-cyano-2,3-dimethylbenzenesulfonic acid
CID 171775492
1,3-dimethyl-2-(3-methylbutyl)benzene
CID 59833052
3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid
CID 131168125
2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium
CID 174810947

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid?
The IUPAC name of 3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid (CID 118666668) is 3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid.
What is the SMILES notation for 3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid?
The canonical SMILES for 3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCC(C)C)c1C#N.
What is the InChIKey of 3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid?
The InChIKey is ZIIGJIRNHWRKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(2)4-6-11-12(8-14)10(3)5-7-13(11)18(15,16)17/h5,7,9H,4,6H2,1-3H3,(H,15,16,17).
What are the key properties of 3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid?
3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid has a molecular weight of 267.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid is sourced from PubChem (CID 118666668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).