3,4-dimethylbenzenesulfinic acid

C8H10O2S — CID 19382814

IUPAC3,4-dimethylbenzenesulfinic acid
SMILESCc1ccc(S(=O)O)cc1C
InChIInChI=1S/C8H10O2S/c1-6-3-4-8(11(9)10)5-7(6)2/h3-5H,1-2H3,(H,9,10)
InChIKeyYNOZDBHIJZOXCD-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.88
Rot. Bonds1

About 3,4-dimethylbenzenesulfinic acid

3,4-dimethylbenzenesulfinic acid (PubChem CID 19382814) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is 3,4-dimethylbenzenesulfinic acid.

Molecular Properties

Compound Name3,4-dimethylbenzenesulfinic acid
PubChem CID19382814
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name3,4-dimethylbenzenesulfinic acid
SMILESCc1ccc(S(=O)O)cc1C
InChIInChI=1S/C8H10O2S/c1-6-3-4-8(11(9)10)5-7(6)2/h3-5H,1-2H3,(H,9,10)
InChIKeyYNOZDBHIJZOXCD-UHFFFAOYSA-N
XLogP1.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylbenzenesulfinic acid?
The IUPAC name of 3,4-dimethylbenzenesulfinic acid (CID 19382814) is 3,4-dimethylbenzenesulfinic acid.
What is the SMILES notation for 3,4-dimethylbenzenesulfinic acid?
The canonical SMILES for 3,4-dimethylbenzenesulfinic acid is Cc1ccc(S(=O)O)cc1C.
What is the InChIKey of 3,4-dimethylbenzenesulfinic acid?
The InChIKey is YNOZDBHIJZOXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-6-3-4-8(11(9)10)5-7(6)2/h3-5H,1-2H3,(H,9,10).
What are the key properties of 3,4-dimethylbenzenesulfinic acid?
3,4-dimethylbenzenesulfinic acid has a molecular weight of 170.23 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylbenzenesulfinic acid is sourced from PubChem (CID 19382814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).