N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane

C10H12F5NO4S3 — CID 143612813

IUPACN-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane
SMILESCC.O=S(=O)(NS(=O)(=O)C(F)(F)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C8H6F5NO4S3.C2H6/c9-7(10,11)20(15,16)14-21(17,18)8(12,13)19-6-4-2-1-3-5-6;1-2/h1-5,14H;1-2H3
InChIKeyRTBNUPHYDUPPDQ-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.12
Rot. Bonds5

About N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane

N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane (PubChem CID 143612813) has the molecular formula C10H12F5NO4S3 and a molecular weight of 401.40 g/mol. Its IUPAC name is N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane.

Molecular Properties

Compound NameN-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane
PubChem CID143612813
Molecular FormulaC10H12F5NO4S3
Molecular Weight401.40 g/mol
Exact Mass400.98
IUPAC NameN-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane
SMILESCC.O=S(=O)(NS(=O)(=O)C(F)(F)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C8H6F5NO4S3.C2H6/c9-7(10,11)20(15,16)14-21(17,18)8(12,13)19-6-4-2-1-3-5-6;1-2/h1-5,14H;1-2H3
InChIKeyRTBNUPHYDUPPDQ-UHFFFAOYSA-N
XLogP3.12
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane?
The IUPAC name of N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane (CID 143612813) is N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane.
What is the SMILES notation for N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane?
The canonical SMILES for N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane is CC.O=S(=O)(NS(=O)(=O)C(F)(F)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane?
The InChIKey is RTBNUPHYDUPPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F5NO4S3.C2H6/c9-7(10,11)20(15,16)14-21(17,18)8(12,13)19-6-4-2-1-3-5-6;1-2/h1-5,14H;1-2H3.
What are the key properties of N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane?
N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane has a molecular weight of 401.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane is sourced from PubChem (CID 143612813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).