2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride

C14H7ClF6O4S — CID 56993494

IUPAC2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc(-c2ccccc2OC(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C14H7ClF6O4S/c15-26(22,23)11-7-3-5-9(12(11)25-14(19,20)21)8-4-1-2-6-10(8)24-13(16,17)18/h1-7H
InChIKeyMQWFSORLUKIEEA-UHFFFAOYSA-N
MW420.71 g/mol
LogP5.08
Rot. Bonds4

About 2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride

2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride (PubChem CID 56993494) has the molecular formula C14H7ClF6O4S and a molecular weight of 420.71 g/mol. Its IUPAC name is 2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride
PubChem CID56993494
Molecular FormulaC14H7ClF6O4S
Molecular Weight420.71 g/mol
Exact Mass419.97
IUPAC Name2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc(-c2ccccc2OC(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C14H7ClF6O4S/c15-26(22,23)11-7-3-5-9(12(11)25-14(19,20)21)8-4-1-2-6-10(8)24-13(16,17)18/h1-7H
InChIKeyMQWFSORLUKIEEA-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride?
The IUPAC name of 2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride (CID 56993494) is 2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride.
What is the SMILES notation for 2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride?
The canonical SMILES for 2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride is O=S(=O)(Cl)c1cccc(-c2ccccc2OC(F)(F)F)c1OC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride?
The InChIKey is MQWFSORLUKIEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF6O4S/c15-26(22,23)11-7-3-5-9(12(11)25-14(19,20)21)8-4-1-2-6-10(8)24-13(16,17)18/h1-7H.
What are the key properties of 2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride?
2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride has a molecular weight of 420.71 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride is sourced from PubChem (CID 56993494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).