benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate

C12H15F2NO4S — CID 11833754

IUPACbenzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate
SMILESCCS(=O)(=O)C(NC(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C12H15F2NO4S/c1-2-20(17,18)11(10(13)14)15-12(16)19-8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,16)
InChIKeyYYXMYYAVULIKPW-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.94
Rot. Bonds6

About benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate

benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate (PubChem CID 11833754) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate
PubChem CID11833754
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Namebenzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate
SMILESCCS(=O)(=O)C(NC(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C12H15F2NO4S/c1-2-20(17,18)11(10(13)14)15-12(16)19-8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,16)
InChIKeyYYXMYYAVULIKPW-UHFFFAOYSA-N
XLogP1.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103690229
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
1-(phenylmethoxycarbonylamino)butyl methanesulfonate
CID 89158440
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-(1-aminobutyl)carbamate
CID 3840640
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate?
The IUPAC name of benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate (CID 11833754) is benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate.
What is the SMILES notation for benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate?
The canonical SMILES for benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate is CCS(=O)(=O)C(NC(=O)OCc1ccccc1)C(F)F.
What is the InChIKey of benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate?
The InChIKey is YYXMYYAVULIKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-2-20(17,18)11(10(13)14)15-12(16)19-8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,16).
What are the key properties of benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate?
benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate has a molecular weight of 307.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate is sourced from PubChem (CID 11833754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).