4-methylbenzenesulfinic acid;tetrahydrate

C7H16O6S — CID 155656454

IUPAC4-methylbenzenesulfinic acid;tetrahydrate
SMILESCc1ccc(S(=O)O)cc1.O.O.O.O
InChIInChI=1S/C7H8O2S.4H2O/c1-6-2-4-7(5-3-6)10(8)9;;;;/h2-5H,1H3,(H,8,9);4*1H2
InChIKeyZCGQUWCOHLUQRA-UHFFFAOYSA-N
MW228.27 g/mol
LogP-1.72
Rot. Bonds1

About 4-methylbenzenesulfinic acid;tetrahydrate

4-methylbenzenesulfinic acid;tetrahydrate (PubChem CID 155656454) has the molecular formula C7H16O6S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-methylbenzenesulfinic acid;tetrahydrate.

Molecular Properties

Compound Name4-methylbenzenesulfinic acid;tetrahydrate
PubChem CID155656454
Molecular FormulaC7H16O6S
Molecular Weight228.27 g/mol
Exact Mass228.07
IUPAC Name4-methylbenzenesulfinic acid;tetrahydrate
SMILESCc1ccc(S(=O)O)cc1.O.O.O.O
InChIInChI=1S/C7H8O2S.4H2O/c1-6-2-4-7(5-3-6)10(8)9;;;;/h2-5H,1H3,(H,8,9);4*1H2
InChIKeyZCGQUWCOHLUQRA-UHFFFAOYSA-N
XLogP-1.72
TPSA163.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-methylbenzenesulfinic acid;tetrahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methylbenzenesulfinic acid;phenylhydrazine
CID 121004211
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
(R)-4-methylbenzenesulfinyl chloride
CID 98048897
CID 66692277
CID 66692277
CID 11594983
CID 11594983
barium(2+);bis(4-methylbenzenesulfinate)
CID 87486582
cadmium(2+);bis(4-methylbenzenesulfinate)
CID 139758343
sodium 4-iodobenzenesulfinic acid
CID 22678005
4-(4-acetamidophenyl)benzenesulfinic acid
CID 154266500
2-hydroxyethyl 4-methylbenzenesulfinate
CID 122485647
4-(4-sulfinophenyl)benzoic acid
CID 66915219
1-(1-fluoroethenylsulfinyl)-4-methylbenzene
CID 643270

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfinic acid;tetrahydrate?
The IUPAC name of 4-methylbenzenesulfinic acid;tetrahydrate (CID 155656454) is 4-methylbenzenesulfinic acid;tetrahydrate.
What is the SMILES notation for 4-methylbenzenesulfinic acid;tetrahydrate?
The canonical SMILES for 4-methylbenzenesulfinic acid;tetrahydrate is Cc1ccc(S(=O)O)cc1.O.O.O.O.
What is the InChIKey of 4-methylbenzenesulfinic acid;tetrahydrate?
The InChIKey is ZCGQUWCOHLUQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S.4H2O/c1-6-2-4-7(5-3-6)10(8)9;;;;/h2-5H,1H3,(H,8,9);4*1H2.
What are the key properties of 4-methylbenzenesulfinic acid;tetrahydrate?
4-methylbenzenesulfinic acid;tetrahydrate has a molecular weight of 228.27 g/mol, XLogP of -1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfinic acid;tetrahydrate is sourced from PubChem (CID 155656454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).