N-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C16H24F12N2O8S4 — CID 130297779

IUPACN-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCCCCCC(CN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H24F12N2O8S4/c1-2-3-4-5-6-7-8-9-10-12(30(41(35,36)15(23,24)25)42(37,38)16(26,27)28)11-29(39(31,32)13(17,18)19)40(33,34)14(20,21)22/h12H,2-11H2,1H3
InChIKeyVQCWNBPJFQMDND-UHFFFAOYSA-N
MW728.62 g/mol
LogP4.89
Rot. Bonds16

About N-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 130297779) has the molecular formula C16H24F12N2O8S4 and a molecular weight of 728.62 g/mol. Its IUPAC name is N-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID130297779
Molecular FormulaC16H24F12N2O8S4
Molecular Weight728.62 g/mol
Exact Mass728.02
IUPAC NameN-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCCCCCC(CN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H24F12N2O8S4/c1-2-3-4-5-6-7-8-9-10-12(30(41(35,36)15(23,24)25)42(37,38)16(26,27)28)11-29(39(31,32)13(17,18)19)40(33,34)14(20,21)22/h12H,2-11H2,1H3
InChIKeyVQCWNBPJFQMDND-UHFFFAOYSA-N
XLogP4.89
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.62
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 130297779) is N-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCCCCCCCC(CN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is VQCWNBPJFQMDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F12N2O8S4/c1-2-3-4-5-6-7-8-9-10-12(30(41(35,36)15(23,24)25)42(37,38)16(26,27)28)11-29(39(31,32)13(17,18)19)40(33,34)14(20,21)22/h12H,2-11H2,1H3.
What are the key properties of N-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 728.62 g/mol, XLogP of 4.89, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(trifluoromethylsulfonyl)amino]dodecyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 130297779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).