methyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate

C11H11BrFNO4S — CID 66114010

IUPACmethyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrFNO4S/c1-6(11(15)18-2)5-19-10-4-8(13)7(12)3-9(10)14(16)17/h3-4,6H,5H2,1-2H3
InChIKeyWSJCNSJEFXPKIA-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.40
Rot. Bonds5

About methyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate

methyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate (PubChem CID 66114010) has the molecular formula C11H11BrFNO4S and a molecular weight of 352.18 g/mol. Its IUPAC name is methyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate
PubChem CID66114010
Molecular FormulaC11H11BrFNO4S
Molecular Weight352.18 g/mol
Exact Mass350.96
IUPAC Namemethyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrFNO4S/c1-6(11(15)18-2)5-19-10-4-8(13)7(12)3-9(10)14(16)17/h3-4,6H,5H2,1-2H3
InChIKeyWSJCNSJEFXPKIA-UHFFFAOYSA-N
XLogP3.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate (CID 66114010) is methyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate is COC(=O)C(C)CSc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate?
The InChIKey is WSJCNSJEFXPKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO4S/c1-6(11(15)18-2)5-19-10-4-8(13)7(12)3-9(10)14(16)17/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate?
methyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate has a molecular weight of 352.18 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-5-fluoro-2-nitrophenyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 66114010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).