2-(3-methylphenyl)ethanesulfonic acid

C9H12O3S — CID 87590537

IUPAC2-(3-methylphenyl)ethanesulfonic acid
SMILESCc1cccc(CCS(=O)(=O)O)c1
InChIInChI=1S/C9H12O3S/c1-8-3-2-4-9(7-8)5-6-13(10,11)12/h2-4,7H,5-6H2,1H3,(H,10,11,12)
InChIKeyNPBXGTUFWXFIJE-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.43
Rot. Bonds3

About 2-(3-methylphenyl)ethanesulfonic acid

2-(3-methylphenyl)ethanesulfonic acid (PubChem CID 87590537) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-(3-methylphenyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)ethanesulfonic acid
PubChem CID87590537
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name2-(3-methylphenyl)ethanesulfonic acid
SMILESCc1cccc(CCS(=O)(=O)O)c1
InChIInChI=1S/C9H12O3S/c1-8-3-2-4-9(7-8)5-6-13(10,11)12/h2-4,7H,5-6H2,1H3,(H,10,11,12)
InChIKeyNPBXGTUFWXFIJE-UHFFFAOYSA-N
XLogP1.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.43
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

1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene
CID 57118946
N-[2-(3-methylphenyl)ethyl]-2-phenylethanesulfonamide
CID 110288627
sulfuric acid;1,3-xylene
CID 70361760
3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid
CID 59771461
2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid
CID 158070413
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
2-(3-methylphenyl)ethanolate
CID 142208639
3-(3-methylphenyl)-N-(2-methylsulfonylethyl)propanamide
CID 47327011
2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid
CID 4304738
2-(methylamino)-N-[2-(3-methylphenyl)ethyl]ethanesulfonamide
CID 55062668
2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid
CID 91079290
4-(3-methylphenyl)-2-oxobutanoic acid
CID 82185755

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)ethanesulfonic acid?
The IUPAC name of 2-(3-methylphenyl)ethanesulfonic acid (CID 87590537) is 2-(3-methylphenyl)ethanesulfonic acid.
What is the SMILES notation for 2-(3-methylphenyl)ethanesulfonic acid?
The canonical SMILES for 2-(3-methylphenyl)ethanesulfonic acid is Cc1cccc(CCS(=O)(=O)O)c1.
What is the InChIKey of 2-(3-methylphenyl)ethanesulfonic acid?
The InChIKey is NPBXGTUFWXFIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-8-3-2-4-9(7-8)5-6-13(10,11)12/h2-4,7H,5-6H2,1H3,(H,10,11,12).
What are the key properties of 2-(3-methylphenyl)ethanesulfonic acid?
2-(3-methylphenyl)ethanesulfonic acid has a molecular weight of 200.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)ethanesulfonic acid is sourced from PubChem (CID 87590537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).