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

C14H12F2NO3S2- — CID 57078139

IUPAC2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene
SMILESCSCc1ccc(NS(=O)[O-])c(Oc2ccc(F)cc2F)c1
InChIInChI=1S/C14H13F2NO3S2/c1-21-8-9-2-4-12(17-22(18)19)14(6-9)20-13-5-3-10(15)7-11(13)16/h2-7,17H,8H2,1H3,(H,18,19)/p-1
InChIKeyBGWAEUABWTWUAN-UHFFFAOYSA-M
MW344.38 g/mol
LogP3.83
Rot. Bonds6

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

2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene (PubChem CID 57078139) has the molecular formula C14H12F2NO3S2- and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene
PubChem CID57078139
Molecular FormulaC14H12F2NO3S2-
Molecular Weight344.38 g/mol
Exact Mass344.02
IUPAC Name2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene
SMILESCSCc1ccc(NS(=O)[O-])c(Oc2ccc(F)cc2F)c1
InChIInChI=1S/C14H13F2NO3S2/c1-21-8-9-2-4-12(17-22(18)19)14(6-9)20-13-5-3-10(15)7-11(13)16/h2-7,17H,8H2,1H3,(H,18,19)/p-1
InChIKeyBGWAEUABWTWUAN-UHFFFAOYSA-M
XLogP3.83
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.83
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-phenacyl-1-(sulfinatoamino)benzene
CID 57187857
5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-3-fluoro-1-methyl-2-oxopyridine
CID 134495337
N-[2-(2,4-difluorophenoxy)-4-methylphenyl]methanesulfonamide
CID 10358200
1-(4-ethylphenoxy)-2,4-difluorobenzene
CID 70811757
2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole
CID 57315685
1,2-dimethoxy-4-(methylsulfanylmethyl)benzene
CID 12637716
3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole
CID 135285083
6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one
CID 142003228
N-[2-(2,4-difluorophenoxy)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide
CID 10316217
3-(2,4-difluorophenoxy)-4-(methanesulfonamido)benzoic acid
CID 10472595
N-[[4-(2,4-difluorophenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 63552724
1-(2-bromo-4-propylphenoxy)-2,4-difluorobenzene
CID 159889013

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene?
The IUPAC name of 2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene (CID 57078139) is 2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene?
The canonical SMILES for 2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene is CSCc1ccc(NS(=O)[O-])c(Oc2ccc(F)cc2F)c1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene?
The InChIKey is BGWAEUABWTWUAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13F2NO3S2/c1-21-8-9-2-4-12(17-22(18)19)14(6-9)20-13-5-3-10(15)7-11(13)16/h2-7,17H,8H2,1H3,(H,18,19)/p-1.
What are the key properties of 2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene?
2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene has a molecular weight of 344.38 g/mol, XLogP of 3.83, 6 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-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene is sourced from PubChem (CID 57078139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).