2,5-dimethylbenzenesulfonic acid;methane

C9H14O3S — CID 160542047

IUPAC2,5-dimethylbenzenesulfonic acid;methane
SMILESC.Cc1ccc(C)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H10O3S.CH4/c1-6-3-4-7(2)8(5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H4
InChIKeyQWXJAQCCUVDEBJ-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.19
Rot. Bonds1

About 2,5-dimethylbenzenesulfonic acid;methane

2,5-dimethylbenzenesulfonic acid;methane (PubChem CID 160542047) has the molecular formula C9H14O3S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2,5-dimethylbenzenesulfonic acid;methane.

Molecular Properties

Compound Name2,5-dimethylbenzenesulfonic acid;methane
PubChem CID160542047
Molecular FormulaC9H14O3S
Molecular Weight202.28 g/mol
Exact Mass202.07
IUPAC Name2,5-dimethylbenzenesulfonic acid;methane
SMILESC.Cc1ccc(C)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H10O3S.CH4/c1-6-3-4-7(2)8(5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H4
InChIKeyQWXJAQCCUVDEBJ-UHFFFAOYSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.19
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;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
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
sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750
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
5-methyl-2-(sulfomethoxy)benzenesulfonic acid
CID 54133458
5-isocyano-2-methylbenzenesulfonic acid
CID 58914066

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylbenzenesulfonic acid;methane?
The IUPAC name of 2,5-dimethylbenzenesulfonic acid;methane (CID 160542047) is 2,5-dimethylbenzenesulfonic acid;methane.
What is the SMILES notation for 2,5-dimethylbenzenesulfonic acid;methane?
The canonical SMILES for 2,5-dimethylbenzenesulfonic acid;methane is C.Cc1ccc(C)c(S(=O)(=O)O)c1.
What is the InChIKey of 2,5-dimethylbenzenesulfonic acid;methane?
The InChIKey is QWXJAQCCUVDEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.CH4/c1-6-3-4-7(2)8(5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H4.
What are the key properties of 2,5-dimethylbenzenesulfonic acid;methane?
2,5-dimethylbenzenesulfonic acid;methane has a molecular weight of 202.28 g/mol, XLogP of 2.19, 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;methane is sourced from PubChem (CID 160542047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).