3,4-dimethylbenzenesulfonic acid;hydrate

C8H12O4S — CID 155773835

IUPAC3,4-dimethylbenzenesulfonic acid;hydrate
SMILESCc1ccc(S(=O)(=O)O)cc1C.O
InChIInChI=1S/C8H10O3S.H2O/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H2
InChIKeyFXDOUAIOJMFAIA-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.73
Rot. Bonds1

About 3,4-dimethylbenzenesulfonic acid;hydrate

3,4-dimethylbenzenesulfonic acid;hydrate (PubChem CID 155773835) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 3,4-dimethylbenzenesulfonic acid;hydrate.

Molecular Properties

Compound Name3,4-dimethylbenzenesulfonic acid;hydrate
PubChem CID155773835
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name3,4-dimethylbenzenesulfonic acid;hydrate
SMILESCc1ccc(S(=O)(=O)O)cc1C.O
InChIInChI=1S/C8H10O3S.H2O/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H2
InChIKeyFXDOUAIOJMFAIA-UHFFFAOYSA-N
XLogP0.73
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.73
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

3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
4-methylbenzenesulfonic acid
CID 157221593
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549
tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
1,2-dimethyl-4-methylsulfonylbenzene;ethane
CID 142336805
gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969
3-(cyanomethyl)-4-methylbenzenesulfonic acid
CID 87317914
4-butyl-3-methylbenzenesulfonic acid
CID 21407834
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylbenzenesulfonic acid;hydrate?
The IUPAC name of 3,4-dimethylbenzenesulfonic acid;hydrate (CID 155773835) is 3,4-dimethylbenzenesulfonic acid;hydrate.
What is the SMILES notation for 3,4-dimethylbenzenesulfonic acid;hydrate?
The canonical SMILES for 3,4-dimethylbenzenesulfonic acid;hydrate is Cc1ccc(S(=O)(=O)O)cc1C.O.
What is the InChIKey of 3,4-dimethylbenzenesulfonic acid;hydrate?
The InChIKey is FXDOUAIOJMFAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.H2O/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H2.
What are the key properties of 3,4-dimethylbenzenesulfonic acid;hydrate?
3,4-dimethylbenzenesulfonic acid;hydrate has a molecular weight of 204.25 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylbenzenesulfonic acid;hydrate is sourced from PubChem (CID 155773835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).