2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride

C9H8ClF4NO2S — CID 4738194

IUPAC2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride
SMILESO=S(=O)(F)CCNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H8ClF4NO2S/c10-8-2-1-6(5-7(8)9(11,12)13)15-3-4-18(14,16)17/h1-2,5,15H,3-4H2
InChIKeyAQGJOLRLWSOHRD-UHFFFAOYSA-N
MW305.68 g/mol
LogP3.07
Rot. Bonds4

About 2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride

2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride (PubChem CID 4738194) has the molecular formula C9H8ClF4NO2S and a molecular weight of 305.68 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride
PubChem CID4738194
Molecular FormulaC9H8ClF4NO2S
Molecular Weight305.68 g/mol
Exact Mass304.99
IUPAC Name2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride
SMILESO=S(=O)(F)CCNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H8ClF4NO2S/c10-8-2-1-6(5-7(8)9(11,12)13)15-3-4-18(14,16)17/h1-2,5,15H,3-4H2
InChIKeyAQGJOLRLWSOHRD-UHFFFAOYSA-N
XLogP3.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride (CID 4738194) is 2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride is O=S(=O)(F)CCNc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride?
The InChIKey is AQGJOLRLWSOHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF4NO2S/c10-8-2-1-6(5-7(8)9(11,12)13)15-3-4-18(14,16)17/h1-2,5,15H,3-4H2.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride?
2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride has a molecular weight of 305.68 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)anilino]ethanesulfonyl fluoride is sourced from PubChem (CID 4738194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).