2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid

C12H12ClF3O3S — CID 174308093

IUPAC2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid
SMILESCc1cc(C(C)(C)S(=O)O)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C12H12ClF3O3S/c1-6-4-8(11(2,3)20(18)19)9(12(14,15)16)5-7(6)10(13)17/h4-5H,1-3H3,(H,18,19)
InChIKeyFQMWVDUUQSCPAF-UHFFFAOYSA-N
MW328.74 g/mol
LogP3.85
Rot. Bonds3

About 2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid

2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid (PubChem CID 174308093) has the molecular formula C12H12ClF3O3S and a molecular weight of 328.74 g/mol. Its IUPAC name is 2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid.

Molecular Properties

Compound Name2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid
PubChem CID174308093
Molecular FormulaC12H12ClF3O3S
Molecular Weight328.74 g/mol
Exact Mass328.01
IUPAC Name2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid
SMILESCc1cc(C(C)(C)S(=O)O)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C12H12ClF3O3S/c1-6-4-8(11(2,3)20(18)19)9(12(14,15)16)5-7(6)10(13)17/h4-5H,1-3H3,(H,18,19)
InChIKeyFQMWVDUUQSCPAF-UHFFFAOYSA-N
XLogP3.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.74
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride
CID 171009025
4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 19688211
4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 18927434
4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 18927273
4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 2775606
2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride
CID 118828279
5-chloro-2,4-dimethylbenzoyl chloride
CID 82633624
1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]ethanone
CID 131384997
1-[2,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
CID 119002578
N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 161059626
1-[4,5-dimethyl-2-(trifluoromethyl)phenyl]ethanone
CID 131384993
4-but-2-enyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-2-enyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 160698883

Frequently Asked Questions

What is the IUPAC name of 2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid?
The IUPAC name of 2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid (CID 174308093) is 2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid.
What is the SMILES notation for 2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid?
The canonical SMILES for 2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid is Cc1cc(C(C)(C)S(=O)O)c(C(F)(F)F)cc1C(=O)Cl.
What is the InChIKey of 2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid?
The InChIKey is FQMWVDUUQSCPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3S/c1-6-4-8(11(2,3)20(18)19)9(12(14,15)16)5-7(6)10(13)17/h4-5H,1-3H3,(H,18,19).
What are the key properties of 2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid?
2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid has a molecular weight of 328.74 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid is sourced from PubChem (CID 174308093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).