[2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride

C9H5ClF6O2S — CID 87086409

IUPAC[2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride
SMILESO=S(=O)(Cl)Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H5ClF6O2S/c10-19(17,18)4-5-1-2-6(8(11,12)13)3-7(5)9(14,15)16/h1-3H,4H2
InChIKeyIABGHIAKQXDULI-UHFFFAOYSA-N
MW326.65 g/mol
LogP3.79
Rot. Bonds2

About [2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride

[2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride (PubChem CID 87086409) has the molecular formula C9H5ClF6O2S and a molecular weight of 326.65 g/mol. Its IUPAC name is [2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride.

Molecular Properties

Compound Name[2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride
PubChem CID87086409
Molecular FormulaC9H5ClF6O2S
Molecular Weight326.65 g/mol
Exact Mass325.96
IUPAC Name[2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride
SMILESO=S(=O)(Cl)Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H5ClF6O2S/c10-19(17,18)4-5-1-2-6(8(11,12)13)3-7(5)9(14,15)16/h1-3H,4H2
InChIKeyIABGHIAKQXDULI-UHFFFAOYSA-N
XLogP3.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.65
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate
CID 59623726
1-(ethoxymethyl)-2,4-bis(trifluoromethyl)benzene
CID 90702752
4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
CID 117219409
1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 134277840
[3-fluoro-5-(trifluoromethyl)phenyl]methanesulfonyl chloride
CID 115351227
1,2-dimethyl-4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)benzene
CID 143655992
[4-(2-fluoropropan-2-yl)phenyl]methanesulfonyl chloride
CID 117380123
2-[2,5-bis(trifluoromethyl)phenyl]acetaldehyde
CID 53403463
1-(cyclopenta-1,3-dien-1-ylmethyl)-2,4-bis(trifluoromethyl)benzene
CID 21221912
4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline
CID 81117982
[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]methanesulfonyl chloride
CID 117462268

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride?
The IUPAC name of [2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride (CID 87086409) is [2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride.
What is the SMILES notation for [2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride?
The canonical SMILES for [2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride is O=S(=O)(Cl)Cc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride?
The InChIKey is IABGHIAKQXDULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF6O2S/c10-19(17,18)4-5-1-2-6(8(11,12)13)3-7(5)9(14,15)16/h1-3H,4H2.
What are the key properties of [2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride?
[2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride has a molecular weight of 326.65 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride is sourced from PubChem (CID 87086409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).