4-ethyl-2-methylbenzenesulfonic acid

C9H12O3S — CID 87265774

IUPAC4-ethyl-2-methylbenzenesulfonic acid
SMILESCCc1ccc(S(=O)(=O)O)c(C)c1
InChIInChI=1S/C9H12O3S/c1-3-8-4-5-9(7(2)6-8)13(10,11)12/h4-6H,3H2,1-2H3,(H,10,11,12)
InChIKeyMNYQQLNPAYUNJP-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.80
Rot. Bonds2

About 4-ethyl-2-methylbenzenesulfonic acid

4-ethyl-2-methylbenzenesulfonic acid (PubChem CID 87265774) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 4-ethyl-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-ethyl-2-methylbenzenesulfonic acid
PubChem CID87265774
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name4-ethyl-2-methylbenzenesulfonic acid
SMILESCCc1ccc(S(=O)(=O)O)c(C)c1
InChIInChI=1S/C9H12O3S/c1-3-8-4-5-9(7(2)6-8)13(10,11)12/h4-6H,3H2,1-2H3,(H,10,11,12)
InChIKeyMNYQQLNPAYUNJP-UHFFFAOYSA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.80
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

2-methyl-4-(3-methylbutyl)benzenesulfonic acid
CID 123716820
2-amino-5-ethylbenzenesulfonic acid
CID 14819008
4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
CID 20741785
CID 91224106
CID 91224106
5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid
CID 59944397
4-ethyl-2-triphenylsilylbenzenesulfonic acid
CID 87329786
2-methyl-5-propylbenzenesulfonic acid
CID 13258131
2,4-diethyl-6-methylbenzenesulfonic acid
CID 91576968
1,4-diethyl-2-methylbenzene;ethane
CID 158451617
4-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 18629047
2-methyl-4-octadecoxybenzenesulfonic acid
CID 87684045
2-(3-methyl-4-methylsulfonylphenyl)ethanol
CID 117305724

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methylbenzenesulfonic acid?
The IUPAC name of 4-ethyl-2-methylbenzenesulfonic acid (CID 87265774) is 4-ethyl-2-methylbenzenesulfonic acid.
What is the SMILES notation for 4-ethyl-2-methylbenzenesulfonic acid?
The canonical SMILES for 4-ethyl-2-methylbenzenesulfonic acid is CCc1ccc(S(=O)(=O)O)c(C)c1.
What is the InChIKey of 4-ethyl-2-methylbenzenesulfonic acid?
The InChIKey is MNYQQLNPAYUNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-3-8-4-5-9(7(2)6-8)13(10,11)12/h4-6H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 4-ethyl-2-methylbenzenesulfonic acid?
4-ethyl-2-methylbenzenesulfonic acid has a molecular weight of 200.26 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methylbenzenesulfonic acid is sourced from PubChem (CID 87265774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).