4-methylbenzenesulfonic acid;hydrate

C7H10O4S — CID 521998

IUPAC4-methylbenzenesulfonic acid;hydrate
SMILESCc1ccc(S(=O)(=O)O)cc1.O
InChIInChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2
InChIKeyKJIFKLIQANRMOU-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.42
Rot. Bonds1

About 4-methylbenzenesulfonic acid;hydrate

4-methylbenzenesulfonic acid;hydrate (PubChem CID 521998) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;hydrate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;hydrate
PubChem CID521998
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name4-methylbenzenesulfonic acid;hydrate
SMILESCc1ccc(S(=O)(=O)O)cc1.O
InChIInChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2
InChIKeyKJIFKLIQANRMOU-UHFFFAOYSA-N
XLogP0.42
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.42
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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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;hydrate?
The IUPAC name of 4-methylbenzenesulfonic acid;hydrate (CID 521998) is 4-methylbenzenesulfonic acid;hydrate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;hydrate?
The canonical SMILES for 4-methylbenzenesulfonic acid;hydrate is Cc1ccc(S(=O)(=O)O)cc1.O.
What is the InChIKey of 4-methylbenzenesulfonic acid;hydrate?
The InChIKey is KJIFKLIQANRMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2.
What are the key properties of 4-methylbenzenesulfonic acid;hydrate?
4-methylbenzenesulfonic acid;hydrate has a molecular weight of 190.22 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;hydrate is sourced from PubChem (CID 521998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).