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

C12H14F2NO4S- — CID 57361505

IUPACN-benzyl-N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate
SMILESCCS(=O)(=O)C(C(F)F)N(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H15F2NO4S/c1-2-20(18,19)11(10(13)14)15(12(16)17)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,16,17)/p-1
InChIKeyIXSAZUPBANJEDQ-UHFFFAOYSA-M
MW306.31 g/mol
LogP0.86
Rot. Bonds6

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

N-benzyl-N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate (PubChem CID 57361505) has the molecular formula C12H14F2NO4S- and a molecular weight of 306.31 g/mol. Its IUPAC name is N-benzyl-N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate.

Molecular Properties

Compound NameN-benzyl-N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate
PubChem CID57361505
Molecular FormulaC12H14F2NO4S-
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC NameN-benzyl-N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate
SMILESCCS(=O)(=O)C(C(F)F)N(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H15F2NO4S/c1-2-20(18,19)11(10(13)14)15(12(16)17)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,16,17)/p-1
InChIKeyIXSAZUPBANJEDQ-UHFFFAOYSA-M
XLogP0.86
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate?
The IUPAC name of N-benzyl-N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate (CID 57361505) is N-benzyl-N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate.
What is the SMILES notation for N-benzyl-N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate?
The canonical SMILES for N-benzyl-N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate is CCS(=O)(=O)C(C(F)F)N(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of N-benzyl-N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate?
The InChIKey is IXSAZUPBANJEDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15F2NO4S/c1-2-20(18,19)11(10(13)14)15(12(16)17)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,16,17)/p-1.
What are the key properties of N-benzyl-N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate?
N-benzyl-N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate has a molecular weight of 306.31 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate is sourced from PubChem (CID 57361505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).