3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride

C10H11ClF3NO2S — CID 83271460

IUPAC3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESCN(C)Cc1cc(C(F)(F)F)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H11ClF3NO2S/c1-15(2)6-7-3-8(10(12,13)14)5-9(4-7)18(11,16)17/h3-5H,6H2,1-2H3
InChIKeyQZMMETDPBFCEQJ-UHFFFAOYSA-N
MW301.72 g/mol
LogP2.69
Rot. Bonds3

About 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride

3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 83271460) has the molecular formula C10H11ClF3NO2S and a molecular weight of 301.72 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID83271460
Molecular FormulaC10H11ClF3NO2S
Molecular Weight301.72 g/mol
Exact Mass301.02
IUPAC Name3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESCN(C)Cc1cc(C(F)(F)F)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H11ClF3NO2S/c1-15(2)6-7-3-8(10(12,13)14)5-9(4-7)18(11,16)17/h3-5H,6H2,1-2H3
InChIKeyQZMMETDPBFCEQJ-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride (CID 83271460) is 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride is CN(C)Cc1cc(C(F)(F)F)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is QZMMETDPBFCEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NO2S/c1-15(2)6-7-3-8(10(12,13)14)5-9(4-7)18(11,16)17/h3-5H,6H2,1-2H3.
What are the key properties of 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride?
3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 301.72 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 83271460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).