1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene

C7H5F2NO3S — CID 35581101

IUPAC1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc([S@@](=O)C(F)F)c1
InChIInChI=1S/C7H5F2NO3S/c8-7(9)14(13)6-3-1-2-5(4-6)10(11)12/h1-4,7H/t14-/m1/s1
InChIKeyVVMCOWPQRKCRSS-CQSZACIVSA-N
MW221.18 g/mol
LogP1.92
Rot. Bonds3

About 1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene

1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene (PubChem CID 35581101) has the molecular formula C7H5F2NO3S and a molecular weight of 221.18 g/mol. Its IUPAC name is 1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene
PubChem CID35581101
Molecular FormulaC7H5F2NO3S
Molecular Weight221.18 g/mol
Exact Mass221.00
IUPAC Name1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc([S@@](=O)C(F)F)c1
InChIInChI=1S/C7H5F2NO3S/c8-7(9)14(13)6-3-1-2-5(4-6)10(11)12/h1-4,7H/t14-/m1/s1
InChIKeyVVMCOWPQRKCRSS-CQSZACIVSA-N
XLogP1.92
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene
CID 154099704
3-nitrobenzenesulfinyl chloride
CID 58597650
CID 174796132
CID 174796132
1-fluoro-3-nitrobenzene;sulfur trioxide
CID 167661335
2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene
CID 154146462
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
CID 70927123
CID 70927123
bis(3-nitrophenyl)diazene
CID 10858607
1-(difluoromethylsulfanyloxy)-3-nitrobenzene
CID 122380580
(3-nitrophenyl)phosphane
CID 101369545
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-methyl-3-nitrobenzene
CID 7422

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene?
The IUPAC name of 1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene (CID 35581101) is 1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene.
What is the SMILES notation for 1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene?
The canonical SMILES for 1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene is O=[N+]([O-])c1cccc([S@@](=O)C(F)F)c1.
What is the InChIKey of 1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene?
The InChIKey is VVMCOWPQRKCRSS-CQSZACIVSA-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/t14-/m1/s1.
What are the key properties of 1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene?
1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene has a molecular weight of 221.18 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene is sourced from PubChem (CID 35581101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).