2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid

C11H11F2NO6S — CID 138037993

IUPAC2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)NS(=O)(=O)CC(F)F)c1
InChIInChI=1S/C11H11F2NO6S/c12-9(13)6-21(18,19)14-11(17)7-2-1-3-8(4-7)20-5-10(15)16/h1-4,9H,5-6H2,(H,14,17)(H,15,16)
InChIKeyNCTFLRBZHHPWSE-UHFFFAOYSA-N
MW323.27 g/mol
LogP0.47
Rot. Bonds7

About 2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid

2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid (PubChem CID 138037993) has the molecular formula C11H11F2NO6S and a molecular weight of 323.27 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid
PubChem CID138037993
Molecular FormulaC11H11F2NO6S
Molecular Weight323.27 g/mol
Exact Mass323.03
IUPAC Name2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)NS(=O)(=O)CC(F)F)c1
InChIInChI=1S/C11H11F2NO6S/c12-9(13)6-21(18,19)14-11(17)7-2-1-3-8(4-7)20-5-10(15)16/h1-4,9H,5-6H2,(H,14,17)(H,15,16)
InChIKeyNCTFLRBZHHPWSE-UHFFFAOYSA-N
XLogP0.47
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-fluorophenyl)carbamoyl]phenoxy]acetic acid
CID 28762936
2-[3-(2-methoxyethylcarbamoyl)phenoxy]acetic acid
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2-[3-[cyclopropyl(2,2-difluoroethyl)carbamoyl]phenoxy]acetic acid
CID 119184539
2-[3-(2-aminoacetyl)phenoxy]acetic acid
CID 70628823
2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid
CID 119186566
2-[3-[(3-aminobenzoyl)amino]phenoxy]acetic acid
CID 63772021
2-[3-[(3-chlorobenzoyl)amino]phenoxy]acetic acid
CID 61058711
2-[3-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoyl]phenoxy]acetic acid
CID 120552782
3-(2-hydrazinyl-2-oxoethoxy)benzohydrazide
CID 6420585
2-[3-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]phenoxy]acetic acid
CID 120550972
3-[(3-ethoxybenzoyl)amino]butanoic acid
CID 119221439
2-[3-[2-(2-fluorophenoxy)butylcarbamoyl]phenoxy]acetic acid
CID 119187039

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid (CID 138037993) is 2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid is O=C(O)COc1cccc(C(=O)NS(=O)(=O)CC(F)F)c1.
What is the InChIKey of 2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid?
The InChIKey is NCTFLRBZHHPWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO6S/c12-9(13)6-21(18,19)14-11(17)7-2-1-3-8(4-7)20-5-10(15)16/h1-4,9H,5-6H2,(H,14,17)(H,15,16).
What are the key properties of 2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid?
2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid has a molecular weight of 323.27 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoroethylsulfonylcarbamoyl)phenoxy]acetic acid is sourced from PubChem (CID 138037993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).