(3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane

C7H4Br2F5NO3S — CID 59642134

IUPAC(3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane
SMILESCOc1c(Br)cc(S(F)(F)(F)(F)F)c([N+](=O)[O-])c1Br
InChIInChI=1S/C7H4Br2F5NO3S/c1-18-7-3(8)2-4(19(10,11,12,13)14)6(5(7)9)15(16)17/h2H,1H3
InChIKeyGDUXGSGWLIGRBT-UHFFFAOYSA-N
MW436.98 g/mol
LogP5.79
Rot. Bonds3

About (3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane

(3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane (PubChem CID 59642134) has the molecular formula C7H4Br2F5NO3S and a molecular weight of 436.98 g/mol. Its IUPAC name is (3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name(3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane
PubChem CID59642134
Molecular FormulaC7H4Br2F5NO3S
Molecular Weight436.98 g/mol
Exact Mass434.82
IUPAC Name(3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane
SMILESCOc1c(Br)cc(S(F)(F)(F)(F)F)c([N+](=O)[O-])c1Br
InChIInChI=1S/C7H4Br2F5NO3S/c1-18-7-3(8)2-4(19(10,11,12,13)14)6(5(7)9)15(16)17/h2H,1H3
InChIKeyGDUXGSGWLIGRBT-UHFFFAOYSA-N
XLogP5.79
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 55.79
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'}

Analyze (3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene
CID 170434827
1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane
CID 166130552
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
2-bromo-1-(3-bromo-2-methoxy-5-nitrophenyl)ethanone
CID 171008067
1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
1-bromo-5-fluoro-3-methoxy-2-nitrobenzene
CID 122237423
N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide
CID 168651555
3-bromo-4-methoxy-5-nitrobenzoic acid;ethane
CID 166130561
3-bromo-1,4-difluoro-2-methoxy-5-nitrobenzene
CID 170624168
1-bromo-5-methoxy-3-methyl-2-nitrobenzene
CID 86107754
1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine
CID 168515536
1,2,3-trimethoxy-4,5,6-trinitrobenzene
CID 15386969

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane?
The IUPAC name of (3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane (CID 59642134) is (3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane.
What is the SMILES notation for (3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane?
The canonical SMILES for (3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane is COc1c(Br)cc(S(F)(F)(F)(F)F)c([N+](=O)[O-])c1Br.
What is the InChIKey of (3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane?
The InChIKey is GDUXGSGWLIGRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2F5NO3S/c1-18-7-3(8)2-4(19(10,11,12,13)14)6(5(7)9)15(16)17/h2H,1H3.
What are the key properties of (3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane?
(3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane has a molecular weight of 436.98 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane is sourced from PubChem (CID 59642134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).