[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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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).