N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C8H4ClF6NO4S2 — CID 21343464

IUPACN-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(c1ccc(Cl)cc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4ClF6NO4S2/c9-5-1-3-6(4-2-5)16(21(17,18)7(10,11)12)22(19,20)8(13,14)15/h1-4H
InChIKeyXXVDFSLIEDFCCG-UHFFFAOYSA-N
MW391.70 g/mol
LogP2.85
Rot. Bonds3

About N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 21343464) has the molecular formula C8H4ClF6NO4S2 and a molecular weight of 391.70 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID21343464
Molecular FormulaC8H4ClF6NO4S2
Molecular Weight391.70 g/mol
Exact Mass390.92
IUPAC NameN-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(c1ccc(Cl)cc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4ClF6NO4S2/c9-5-1-3-6(4-2-5)16(21(17,18)7(10,11)12)22(19,20)8(13,14)15/h1-4H
InChIKeyXXVDFSLIEDFCCG-UHFFFAOYSA-N
XLogP2.85
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.70
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 21343464) is N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is O=S(=O)(N(c1ccc(Cl)cc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is XXVDFSLIEDFCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF6NO4S2/c9-5-1-3-6(4-2-5)16(21(17,18)7(10,11)12)22(19,20)8(13,14)15/h1-4H.
What are the key properties of N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 391.70 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 21343464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).