3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene

C8H7BrFNO5S — CID 118612647

IUPAC3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene
SMILESCOc1c(S(C)(=O)=O)cc([N+](=O)[O-])c(F)c1Br
InChIInChI=1S/C8H7BrFNO5S/c1-16-8-5(17(2,14)15)3-4(11(12)13)7(10)6(8)9/h3H,1-2H3
InChIKeyKPHMARXYBGNXPQ-UHFFFAOYSA-N
MW328.12 g/mol
LogP1.91
Rot. Bonds3

About 3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene

3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene (PubChem CID 118612647) has the molecular formula C8H7BrFNO5S and a molecular weight of 328.12 g/mol. Its IUPAC name is 3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene.

Molecular Properties

Compound Name3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene
PubChem CID118612647
Molecular FormulaC8H7BrFNO5S
Molecular Weight328.12 g/mol
Exact Mass326.92
IUPAC Name3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene
SMILESCOc1c(S(C)(=O)=O)cc([N+](=O)[O-])c(F)c1Br
InChIInChI=1S/C8H7BrFNO5S/c1-16-8-5(17(2,14)15)3-4(11(12)13)7(10)6(8)9/h3H,1-2H3
InChIKeyKPHMARXYBGNXPQ-UHFFFAOYSA-N
XLogP1.91
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-bromo-1,4-difluoro-2-methoxy-5-nitrobenzene
CID 170624168
methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate
CID 118612852
1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
3,4-difluoro-2-methoxy-5-nitroaniline
CID 118913135
1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene
CID 150941727
2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
CID 14438868
2-fluoro-1-methoxy-5-methyl-3-nitrobenzene
CID 131213041
2-fluoro-1,5-dimethoxy-3-nitrobenzene
CID 15324514
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589
1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene
CID 170434827

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene?
The IUPAC name of 3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene (CID 118612647) is 3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene.
What is the SMILES notation for 3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene?
The canonical SMILES for 3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene is COc1c(S(C)(=O)=O)cc([N+](=O)[O-])c(F)c1Br.
What is the InChIKey of 3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene?
The InChIKey is KPHMARXYBGNXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO5S/c1-16-8-5(17(2,14)15)3-4(11(12)13)7(10)6(8)9/h3H,1-2H3.
What are the key properties of 3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene?
3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene has a molecular weight of 328.12 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene is sourced from PubChem (CID 118612647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).