N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide

C13H15F6NO3S — CID 23333502

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1c(C)cc(C(O)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C13H15F6NO3S/c1-4-24(22,23)20-10-7(2)5-9(6-8(10)3)11(21,12(14,15)16)13(17,18)19/h5-6,20-21H,4H2,1-3H3
InChIKeyKGRGDEOOTLYRNZ-UHFFFAOYSA-N
MW379.32 g/mol
LogP3.38
Rot. Bonds4

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide (PubChem CID 23333502) has the molecular formula C13H15F6NO3S and a molecular weight of 379.32 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide
PubChem CID23333502
Molecular FormulaC13H15F6NO3S
Molecular Weight379.32 g/mol
Exact Mass379.07
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1c(C)cc(C(O)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C13H15F6NO3S/c1-4-24(22,23)20-10-7(2)5-9(6-8(10)3)11(21,12(14,15)16)13(17,18)19/h5-6,20-21H,4H2,1-3H3
InChIKeyKGRGDEOOTLYRNZ-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide (CID 23333502) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide is CCS(=O)(=O)Nc1c(C)cc(C(O)(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide?
The InChIKey is KGRGDEOOTLYRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6NO3S/c1-4-24(22,23)20-10-7(2)5-9(6-8(10)3)11(21,12(14,15)16)13(17,18)19/h5-6,20-21H,4H2,1-3H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide has a molecular weight of 379.32 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide is sourced from PubChem (CID 23333502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).