2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene

C20H14F2NO4S- — CID 57187857

IUPAC2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene
SMILESO=C(Cc1ccc(NS(=O)[O-])c(Oc2ccc(F)cc2F)c1)c1ccccc1
InChIInChI=1S/C20H15F2NO4S/c21-15-7-9-19(16(22)12-15)27-20-11-13(6-8-17(20)23-28(25)26)10-18(24)14-4-2-1-3-5-14/h1-9,11-12,23H,10H2,(H,25,26)/p-1
InChIKeyYXSBYVYTJJOGAQ-UHFFFAOYSA-M
MW402.40 g/mol
LogP4.39
Rot. Bonds7

About 2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene

2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene (PubChem CID 57187857) has the molecular formula C20H14F2NO4S- and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene
PubChem CID57187857
Molecular FormulaC20H14F2NO4S-
Molecular Weight402.40 g/mol
Exact Mass402.06
IUPAC Name2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene
SMILESO=C(Cc1ccc(NS(=O)[O-])c(Oc2ccc(F)cc2F)c1)c1ccccc1
InChIInChI=1S/C20H15F2NO4S/c21-15-7-9-19(16(22)12-15)27-20-11-13(6-8-17(20)23-28(25)26)10-18(24)14-4-2-1-3-5-14/h1-9,11-12,23H,10H2,(H,25,26)/p-1
InChIKeyYXSBYVYTJJOGAQ-UHFFFAOYSA-M
XLogP4.39
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene
CID 57078139
2-[4-(4-fluorobenzoyl)phenyl]-1-phenylethanone
CID 102580971
1-[4-(2,5-difluorophenoxy)phenyl]-2-phenylethanone
CID 58187299
2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
3-(2,4-difluorophenoxy)-4-(methanesulfonamido)benzoic acid
CID 10472595
3-(5-fluoro-2-methoxyphenyl)-1-phenylpropan-1-one
CID 82782955
3-chloro-1-[4-(2,4-difluorophenoxy)phenyl]propan-1-one
CID 21322566
[2-(sulfinatoamino)acetyl]benzene
CID 23219251
(2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate
CID 58981575
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole
CID 57315685
2-(4-fluoro-2-methylphenyl)-1-phenylethanone
CID 114347156

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene?
The IUPAC name of 2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene (CID 57187857) is 2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene?
The canonical SMILES for 2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene is O=C(Cc1ccc(NS(=O)[O-])c(Oc2ccc(F)cc2F)c1)c1ccccc1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene?
The InChIKey is YXSBYVYTJJOGAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15F2NO4S/c21-15-7-9-19(16(22)12-15)27-20-11-13(6-8-17(20)23-28(25)26)10-18(24)14-4-2-1-3-5-14/h1-9,11-12,23H,10H2,(H,25,26)/p-1.
What are the key properties of 2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene?
2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene has a molecular weight of 402.40 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene is sourced from PubChem (CID 57187857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).