2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride

C8H6ClF3O2S — CID 50998031

IUPAC2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride
SMILESCc1c(C(F)(F)F)cccc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClF3O2S/c1-5-6(8(10,11)12)3-2-4-7(5)15(9,13)14/h2-4H,1H3
InChIKeyBQIPHYPNVYOSER-UHFFFAOYSA-N
MW258.65 g/mol
LogP2.94
Rot. Bonds1

About 2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride

2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 50998031) has the molecular formula C8H6ClF3O2S and a molecular weight of 258.65 g/mol. Its IUPAC name is 2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID50998031
Molecular FormulaC8H6ClF3O2S
Molecular Weight258.65 g/mol
Exact Mass257.97
IUPAC Name2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride
SMILESCc1c(C(F)(F)F)cccc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClF3O2S/c1-5-6(8(10,11)12)3-2-4-7(5)15(9,13)14/h2-4H,1H3
InChIKeyBQIPHYPNVYOSER-UHFFFAOYSA-N
XLogP2.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride (CID 50998031) is 2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride is Cc1c(C(F)(F)F)cccc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is BQIPHYPNVYOSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3O2S/c1-5-6(8(10,11)12)3-2-4-7(5)15(9,13)14/h2-4H,1H3.
What are the key properties of 2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride?
2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 258.65 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 50998031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).