2,5-dimethylbenzenesulfonic acid;ethane

C18H40O3S — CID 144520700

IUPAC2,5-dimethylbenzenesulfonic acid;ethane
SMILESCC.CC.CC.CC.CC.Cc1ccc(C)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H10O3S.5C2H6/c1-6-3-4-7(2)8(5-6)12(9,10)11;5*1-2/h3-5H,1-2H3,(H,9,10,11);5*1-2H3
InChIKeyGEPVCXQGARGABO-UHFFFAOYSA-N
MW336.58 g/mol
LogP6.68
Rot. Bonds1

About 2,5-dimethylbenzenesulfonic acid;ethane

2,5-dimethylbenzenesulfonic acid;ethane (PubChem CID 144520700) has the molecular formula C18H40O3S and a molecular weight of 336.58 g/mol. Its IUPAC name is 2,5-dimethylbenzenesulfonic acid;ethane.

Molecular Properties

Compound Name2,5-dimethylbenzenesulfonic acid;ethane
PubChem CID144520700
Molecular FormulaC18H40O3S
Molecular Weight336.58 g/mol
Exact Mass336.27
IUPAC Name2,5-dimethylbenzenesulfonic acid;ethane
SMILESCC.CC.CC.CC.CC.Cc1ccc(C)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H10O3S.5C2H6/c1-6-3-4-7(2)8(5-6)12(9,10)11;5*1-2/h3-5H,1-2H3,(H,9,10,11);5*1-2H3
InChIKeyGEPVCXQGARGABO-UHFFFAOYSA-N
XLogP6.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.58
LogP ≤ 56.68
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

2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid
CID 144520520
2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid
CID 159685426
2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid
CID 87778735
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750
sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
cesium 2,5-dimethylbenzenesulfonate
CID 100951961
(2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid
CID 86738996
ethane;2-methylbenzenesulfonic acid
CID 54049338

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylbenzenesulfonic acid;ethane?
The IUPAC name of 2,5-dimethylbenzenesulfonic acid;ethane (CID 144520700) is 2,5-dimethylbenzenesulfonic acid;ethane.
What is the SMILES notation for 2,5-dimethylbenzenesulfonic acid;ethane?
The canonical SMILES for 2,5-dimethylbenzenesulfonic acid;ethane is CC.CC.CC.CC.CC.Cc1ccc(C)c(S(=O)(=O)O)c1.
What is the InChIKey of 2,5-dimethylbenzenesulfonic acid;ethane?
The InChIKey is GEPVCXQGARGABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.5C2H6/c1-6-3-4-7(2)8(5-6)12(9,10)11;5*1-2/h3-5H,1-2H3,(H,9,10,11);5*1-2H3.
What are the key properties of 2,5-dimethylbenzenesulfonic acid;ethane?
2,5-dimethylbenzenesulfonic acid;ethane has a molecular weight of 336.58 g/mol, XLogP of 6.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylbenzenesulfonic acid;ethane is sourced from PubChem (CID 144520700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).