2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride

C9H4ClF3O3S — CID 18704545

IUPAC2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C(F)(F)F)cc1C=S(=O)=O
InChIInChI=1S/C9H4ClF3O3S/c10-8(14)7-2-1-6(9(11,12)13)3-5(7)4-17(15)16/h1-4H
InChIKeyKDCDVXVAVGRQSK-UHFFFAOYSA-N
MW284.64 g/mol
LogP2.11
Rot. Bonds2

About 2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride

2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride (PubChem CID 18704545) has the molecular formula C9H4ClF3O3S and a molecular weight of 284.64 g/mol. Its IUPAC name is 2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride
PubChem CID18704545
Molecular FormulaC9H4ClF3O3S
Molecular Weight284.64 g/mol
Exact Mass283.95
IUPAC Name2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C(F)(F)F)cc1C=S(=O)=O
InChIInChI=1S/C9H4ClF3O3S/c10-8(14)7-2-1-6(9(11,12)13)3-5(7)4-17(15)16/h1-4H
InChIKeyKDCDVXVAVGRQSK-UHFFFAOYSA-N
XLogP2.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.64
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride (CID 18704545) is 2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride is O=C(Cl)c1ccc(C(F)(F)F)cc1C=S(=O)=O.
What is the InChIKey of 2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride?
The InChIKey is KDCDVXVAVGRQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3O3S/c10-8(14)7-2-1-6(9(11,12)13)3-5(7)4-17(15)16/h1-4H.
What are the key properties of 2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride?
2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride has a molecular weight of 284.64 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfonylmethyl)-4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 18704545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).