2-methyl-5-propylbenzenesulfonic acid

C10H14O3S — CID 13258131

IUPAC2-methyl-5-propylbenzenesulfonic acid
SMILESCCCc1ccc(C)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H14O3S/c1-3-4-9-6-5-8(2)10(7-9)14(11,12)13/h5-7H,3-4H2,1-2H3,(H,11,12,13)
InChIKeySBHYZHSAXKIQLW-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.19
Rot. Bonds3

About 2-methyl-5-propylbenzenesulfonic acid

2-methyl-5-propylbenzenesulfonic acid (PubChem CID 13258131) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-methyl-5-propylbenzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-5-propylbenzenesulfonic acid
PubChem CID13258131
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name2-methyl-5-propylbenzenesulfonic acid
SMILESCCCc1ccc(C)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H14O3S/c1-3-4-9-6-5-8(2)10(7-9)14(11,12)13/h5-7H,3-4H2,1-2H3,(H,11,12,13)
InChIKeySBHYZHSAXKIQLW-UHFFFAOYSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-5-propylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-dipropylnaphthalene-1-sulfonic acid
CID 101322452
5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid
CID 59944397
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
4-ethyl-2-methylbenzenesulfonic acid
CID 87265774
sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750
(3-ethylsulfonyl-4-methylphenyl)methanol
CID 112594371
5-isocyano-2-methylbenzenesulfonic acid
CID 58914066
2-methyl-4-(3-methylbutyl)benzenesulfonic acid
CID 123716820
5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946823

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-propylbenzenesulfonic acid?
The IUPAC name of 2-methyl-5-propylbenzenesulfonic acid (CID 13258131) is 2-methyl-5-propylbenzenesulfonic acid.
What is the SMILES notation for 2-methyl-5-propylbenzenesulfonic acid?
The canonical SMILES for 2-methyl-5-propylbenzenesulfonic acid is CCCc1ccc(C)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-methyl-5-propylbenzenesulfonic acid?
The InChIKey is SBHYZHSAXKIQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-3-4-9-6-5-8(2)10(7-9)14(11,12)13/h5-7H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 2-methyl-5-propylbenzenesulfonic acid?
2-methyl-5-propylbenzenesulfonic acid has a molecular weight of 214.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-propylbenzenesulfonic acid is sourced from PubChem (CID 13258131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).