N-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C16H19F6NO6S2 — CID 58240398

IUPACN-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC1(C)COC(CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)(c2ccccc2)OC1
InChIInChI=1S/C16H19F6NO6S2/c1-13(2)10-28-14(29-11-13,12-6-4-3-5-7-12)8-9-23(30(24,25)15(17,18)19)31(26,27)16(20,21)22/h3-7H,8-11H2,1-2H3
InChIKeyYXYNSHUGVRUQFZ-UHFFFAOYSA-N
MW499.45 g/mol
LogP3.30
Rot. Bonds6

About N-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 58240398) has the molecular formula C16H19F6NO6S2 and a molecular weight of 499.45 g/mol. Its IUPAC name is N-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID58240398
Molecular FormulaC16H19F6NO6S2
Molecular Weight499.45 g/mol
Exact Mass499.06
IUPAC NameN-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC1(C)COC(CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)(c2ccccc2)OC1
InChIInChI=1S/C16H19F6NO6S2/c1-13(2)10-28-14(29-11-13,12-6-4-3-5-7-12)8-9-23(30(24,25)15(17,18)19)31(26,27)16(20,21)22/h3-7H,8-11H2,1-2H3
InChIKeyYXYNSHUGVRUQFZ-UHFFFAOYSA-N
XLogP3.30
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 58240398) is N-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CC1(C)COC(CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)(c2ccccc2)OC1.
What is the InChIKey of N-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is YXYNSHUGVRUQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6NO6S2/c1-13(2)10-28-14(29-11-13,12-6-4-3-5-7-12)8-9-23(30(24,25)15(17,18)19)31(26,27)16(20,21)22/h3-7H,8-11H2,1-2H3.
What are the key properties of N-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 499.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 58240398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).