1-(difluoromethylsulfanyloxy)-3-nitrobenzene

C7H5F2NO3S — CID 122380580

IUPAC1-(difluoromethylsulfanyloxy)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OSC(F)F)c1
InChIInChI=1S/C7H5F2NO3S/c8-7(9)14-13-6-3-1-2-5(4-6)10(11)12/h1-4,7H
InChIKeyCPWTWJACFVROHT-UHFFFAOYSA-N
MW221.18 g/mol
LogP2.84
Rot. Bonds4

About 1-(difluoromethylsulfanyloxy)-3-nitrobenzene

1-(difluoromethylsulfanyloxy)-3-nitrobenzene (PubChem CID 122380580) has the molecular formula C7H5F2NO3S and a molecular weight of 221.18 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyloxy)-3-nitrobenzene.

Molecular Properties

Compound Name1-(difluoromethylsulfanyloxy)-3-nitrobenzene
PubChem CID122380580
Molecular FormulaC7H5F2NO3S
Molecular Weight221.18 g/mol
Exact Mass221.00
IUPAC Name1-(difluoromethylsulfanyloxy)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OSC(F)F)c1
InChIInChI=1S/C7H5F2NO3S/c8-7(9)14-13-6-3-1-2-5(4-6)10(11)12/h1-4,7H
InChIKeyCPWTWJACFVROHT-UHFFFAOYSA-N
XLogP2.84
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene
CID 170557883
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
O-(3-nitrophenyl) carbamothioate
CID 56992342
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
1-nitro-3-(trideuteriomethoxy)benzene
CID 71551223
4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid
CID 63073804
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
2-(3-nitrophenoxy)cyclopentan-1-ol
CID 60878979
CID 174652419
CID 174652419
2-chloro-2-(3-nitrophenoxy)acetic acid
CID 87465859
1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene
CID 14618051

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanyloxy)-3-nitrobenzene?
The IUPAC name of 1-(difluoromethylsulfanyloxy)-3-nitrobenzene (CID 122380580) is 1-(difluoromethylsulfanyloxy)-3-nitrobenzene.
What is the SMILES notation for 1-(difluoromethylsulfanyloxy)-3-nitrobenzene?
The canonical SMILES for 1-(difluoromethylsulfanyloxy)-3-nitrobenzene is O=[N+]([O-])c1cccc(OSC(F)F)c1.
What is the InChIKey of 1-(difluoromethylsulfanyloxy)-3-nitrobenzene?
The InChIKey is CPWTWJACFVROHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO3S/c8-7(9)14-13-6-3-1-2-5(4-6)10(11)12/h1-4,7H.
What are the key properties of 1-(difluoromethylsulfanyloxy)-3-nitrobenzene?
1-(difluoromethylsulfanyloxy)-3-nitrobenzene has a molecular weight of 221.18 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfanyloxy)-3-nitrobenzene is sourced from PubChem (CID 122380580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).