1,5-difluoro-3-methylsulfonyl-2-nitrobenzene

C7H5F2NO4S — CID 12700929

IUPAC1,5-difluoro-3-methylsulfonyl-2-nitrobenzene
SMILESCS(=O)(=O)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H5F2NO4S/c1-15(13,14)6-3-4(8)2-5(9)7(6)10(11)12/h2-3H,1H3
InChIKeyBWRSTLZDSRLGML-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.28
Rot. Bonds2

About 1,5-difluoro-3-methylsulfonyl-2-nitrobenzene

1,5-difluoro-3-methylsulfonyl-2-nitrobenzene (PubChem CID 12700929) has the molecular formula C7H5F2NO4S and a molecular weight of 237.18 g/mol. Its IUPAC name is 1,5-difluoro-3-methylsulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1,5-difluoro-3-methylsulfonyl-2-nitrobenzene
PubChem CID12700929
Molecular FormulaC7H5F2NO4S
Molecular Weight237.18 g/mol
Exact Mass236.99
IUPAC Name1,5-difluoro-3-methylsulfonyl-2-nitrobenzene
SMILESCS(=O)(=O)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H5F2NO4S/c1-15(13,14)6-3-4(8)2-5(9)7(6)10(11)12/h2-3H,1H3
InChIKeyBWRSTLZDSRLGML-UHFFFAOYSA-N
XLogP1.28
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.28
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'}

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Related Compounds

2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride
CID 115509884
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide
CID 115507734
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
CID 14438868
3,5-difluoro-2-nitrobenzoic acid
CID 2783365
4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride
CID 131613440
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433
3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane
CID 145166626

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-3-methylsulfonyl-2-nitrobenzene?
The IUPAC name of 1,5-difluoro-3-methylsulfonyl-2-nitrobenzene (CID 12700929) is 1,5-difluoro-3-methylsulfonyl-2-nitrobenzene.
What is the SMILES notation for 1,5-difluoro-3-methylsulfonyl-2-nitrobenzene?
The canonical SMILES for 1,5-difluoro-3-methylsulfonyl-2-nitrobenzene is CS(=O)(=O)c1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 1,5-difluoro-3-methylsulfonyl-2-nitrobenzene?
The InChIKey is BWRSTLZDSRLGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO4S/c1-15(13,14)6-3-4(8)2-5(9)7(6)10(11)12/h2-3H,1H3.
What are the key properties of 1,5-difluoro-3-methylsulfonyl-2-nitrobenzene?
1,5-difluoro-3-methylsulfonyl-2-nitrobenzene has a molecular weight of 237.18 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-3-methylsulfonyl-2-nitrobenzene is sourced from PubChem (CID 12700929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).