methyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate

C10H8BrFO4S — CID 167333612

IUPACmethyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate
SMILESCOS(=O)(=O)c1c(F)cc(Br)c2c1C(=O)CC2
InChIInChI=1S/C10H8BrFO4S/c1-16-17(14,15)10-7(12)4-6(11)5-2-3-8(13)9(5)10/h4H,2-3H2,1H3
InChIKeyKMKFWMZSGOQNFO-UHFFFAOYSA-N
MW323.14 g/mol
LogP2.05
Rot. Bonds2

About methyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate

methyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate (PubChem CID 167333612) has the molecular formula C10H8BrFO4S and a molecular weight of 323.14 g/mol. Its IUPAC name is methyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate.

Molecular Properties

Compound Namemethyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate
PubChem CID167333612
Molecular FormulaC10H8BrFO4S
Molecular Weight323.14 g/mol
Exact Mass321.93
IUPAC Namemethyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate
SMILESCOS(=O)(=O)c1c(F)cc(Br)c2c1C(=O)CC2
InChIInChI=1S/C10H8BrFO4S/c1-16-17(14,15)10-7(12)4-6(11)5-2-3-8(13)9(5)10/h4H,2-3H2,1H3
InChIKeyKMKFWMZSGOQNFO-UHFFFAOYSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate?
The IUPAC name of methyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate (CID 167333612) is methyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate.
What is the SMILES notation for methyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate?
The canonical SMILES for methyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate is COS(=O)(=O)c1c(F)cc(Br)c2c1C(=O)CC2.
What is the InChIKey of methyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate?
The InChIKey is KMKFWMZSGOQNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO4S/c1-16-17(14,15)10-7(12)4-6(11)5-2-3-8(13)9(5)10/h4H,2-3H2,1H3.
What are the key properties of methyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate?
methyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate has a molecular weight of 323.14 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-5-fluoro-3-oxo-1,2-dihydroindene-4-sulfonate is sourced from PubChem (CID 167333612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).