(4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate

C15H11BrFNO4S — CID 7132060

IUPAC(4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)OCc1ccc(Br)cc1F
InChIInChI=1S/C15H11BrFNO4S/c16-11-2-1-10(14(17)7-11)8-22-15(19)9-23-13-5-3-12(4-6-13)18(20)21/h1-7H,8-9H2
InChIKeyWHCAJEVGBFCIPR-UHFFFAOYSA-N
MW400.23 g/mol
LogP4.33
Rot. Bonds6

About (4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate

(4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132060) has the molecular formula C15H11BrFNO4S and a molecular weight of 400.23 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132060
Molecular FormulaC15H11BrFNO4S
Molecular Weight400.23 g/mol
Exact Mass398.96
IUPAC Name(4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)OCc1ccc(Br)cc1F
InChIInChI=1S/C15H11BrFNO4S/c16-11-2-1-10(14(17)7-11)8-22-15(19)9-23-13-5-3-12(4-6-13)18(20)21/h1-7H,8-9H2
InChIKeyWHCAJEVGBFCIPR-UHFFFAOYSA-N
XLogP4.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 54.33
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

(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 9097020
(4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
CID 9454837
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 46795796
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578837
1-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)sulfanylpropan-2-one
CID 66070129
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132073
(4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 27239082
N-(3-bromophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 8713877
1-[(4-bromo-2-fluorophenyl)methyl]-6-nitroindole
CID 116620983
(4-bromo-2-fluorophenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793439

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate (CID 7132060) is (4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate is O=C(CSc1ccc([N+](=O)[O-])cc1)OCc1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is WHCAJEVGBFCIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO4S/c16-11-2-1-10(14(17)7-11)8-22-15(19)9-23-13-5-3-12(4-6-13)18(20)21/h1-7H,8-9H2.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate?
(4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 400.23 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).