(2,4-dimethylphenyl) sulfite

C8H9O3S- — CID 57159721

IUPAC(2,4-dimethylphenyl) sulfite
SMILESCc1ccc(OS(=O)[O-])c(C)c1
InChIInChI=1S/C8H10O3S/c1-6-3-4-8(7(2)5-6)11-12(9)10/h3-5H,1-2H3,(H,9,10)/p-1
InChIKeyVVCJYLMWIMXIFQ-UHFFFAOYSA-M
MW185.22 g/mol
LogP1.48
Rot. Bonds2

About (2,4-dimethylphenyl) sulfite

(2,4-dimethylphenyl) sulfite (PubChem CID 57159721) has the molecular formula C8H9O3S- and a molecular weight of 185.22 g/mol. Its IUPAC name is (2,4-dimethylphenyl) sulfite.

Molecular Properties

Compound Name(2,4-dimethylphenyl) sulfite
PubChem CID57159721
Molecular FormulaC8H9O3S-
Molecular Weight185.22 g/mol
Exact Mass185.03
IUPAC Name(2,4-dimethylphenyl) sulfite
SMILESCc1ccc(OS(=O)[O-])c(C)c1
InChIInChI=1S/C8H10O3S/c1-6-3-4-8(7(2)5-6)11-12(9)10/h3-5H,1-2H3,(H,9,10)/p-1
InChIKeyVVCJYLMWIMXIFQ-UHFFFAOYSA-M
XLogP1.48
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-methylphenyl) sulfite
CID 57141431
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
2-methoxy-5-methylbenzenesulfinate
CID 20648094
(4-amino-2-chloro-5-methylphenyl) sulfite;azane
CID 175289666
(2,4-dibromophenyl) sulfite
CID 67304229
1-methoxy-2,4-dimethylbenzene;propane
CID 54037455
4-methoxy-3-methylbenzenesulfinate
CID 23442728
bis(2,4-dimethylphenoxy)methanethione
CID 134916963
zinc bis(2,5-dimethylbenzenesulfinate)
CID 159031464
sodium 2,5-dimethylbenzenesulfinate
CID 3310489
1-(fluoromethoxy)-2,4-dimethylbenzene
CID 58637499
dichloro (2,4-dimethylphenyl) phosphate
CID 141025955

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) sulfite?
The IUPAC name of (2,4-dimethylphenyl) sulfite (CID 57159721) is (2,4-dimethylphenyl) sulfite.
What is the SMILES notation for (2,4-dimethylphenyl) sulfite?
The canonical SMILES for (2,4-dimethylphenyl) sulfite is Cc1ccc(OS(=O)[O-])c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) sulfite?
The InChIKey is VVCJYLMWIMXIFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O3S/c1-6-3-4-8(7(2)5-6)11-12(9)10/h3-5H,1-2H3,(H,9,10)/p-1.
What are the key properties of (2,4-dimethylphenyl) sulfite?
(2,4-dimethylphenyl) sulfite has a molecular weight of 185.22 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) sulfite is sourced from PubChem (CID 57159721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).