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

C12H18O3S — CID 123716820

IUPAC2-methyl-4-(3-methylbutyl)benzenesulfonic acid
SMILESCc1cc(CCC(C)C)ccc1S(=O)(=O)O
InChIInChI=1S/C12H18O3S/c1-9(2)4-5-11-6-7-12(10(3)8-11)16(13,14)15/h6-9H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyDVKABRQDWZRYDP-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.83
Rot. Bonds4

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

2-methyl-4-(3-methylbutyl)benzenesulfonic acid (PubChem CID 123716820) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-methyl-4-(3-methylbutyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-4-(3-methylbutyl)benzenesulfonic acid
PubChem CID123716820
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name2-methyl-4-(3-methylbutyl)benzenesulfonic acid
SMILESCc1cc(CCC(C)C)ccc1S(=O)(=O)O
InChIInChI=1S/C12H18O3S/c1-9(2)4-5-11-6-7-12(10(3)8-11)16(13,14)15/h6-9H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyDVKABRQDWZRYDP-UHFFFAOYSA-N
XLogP2.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-methylbenzenesulfonic acid
CID 87265774
3-bromo-4-methyl-2-(3-methylbutyl)benzenesulfonic acid
CID 175532559
2-methyl-5-propylbenzenesulfonic acid
CID 13258131
2-(3-methyl-4-methylsulfonylphenyl)ethanol
CID 117305724
2-iodo-1-methyl-4-(3-methylbutyl)benzene
CID 58773799
3-cyano-4-methyl-2-(3-methylbutyl)benzenesulfonic acid
CID 118666668
CID 91224106
CID 91224106
3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid
CID 88746484
sodium 4-(3-methylbutyl)benzenesulfonate
CID 23686331
O-[2-(3-methyl-4-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117330881
2-methylbenzenesulfonic acid;2-methylpropylphosphane
CID 174880191
4-(3-bromo-4-methylphenyl)butan-2-ol
CID 131143359

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylbutyl)benzenesulfonic acid?
The IUPAC name of 2-methyl-4-(3-methylbutyl)benzenesulfonic acid (CID 123716820) is 2-methyl-4-(3-methylbutyl)benzenesulfonic acid.
What is the SMILES notation for 2-methyl-4-(3-methylbutyl)benzenesulfonic acid?
The canonical SMILES for 2-methyl-4-(3-methylbutyl)benzenesulfonic acid is Cc1cc(CCC(C)C)ccc1S(=O)(=O)O.
What is the InChIKey of 2-methyl-4-(3-methylbutyl)benzenesulfonic acid?
The InChIKey is DVKABRQDWZRYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-9(2)4-5-11-6-7-12(10(3)8-11)16(13,14)15/h6-9H,4-5H2,1-3H3,(H,13,14,15).
What are the key properties of 2-methyl-4-(3-methylbutyl)benzenesulfonic acid?
2-methyl-4-(3-methylbutyl)benzenesulfonic acid has a molecular weight of 242.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylbutyl)benzenesulfonic acid is sourced from PubChem (CID 123716820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).