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

C10H7BrF2O4S — CID 167333617

IUPACmethyl 7-bromo-2,5-difluoro-3-oxo-1,2-dihydroindene-4-sulfonate
SMILESCOS(=O)(=O)c1c(F)cc(Br)c2c1C(=O)C(F)C2
InChIInChI=1S/C10H7BrF2O4S/c1-17-18(15,16)10-7(13)3-5(11)4-2-6(12)9(14)8(4)10/h3,6H,2H2,1H3
InChIKeyZQYYPNWNTIDUCB-UHFFFAOYSA-N
MW341.13 g/mol
LogP2.00
Rot. Bonds2

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

methyl 7-bromo-2,5-difluoro-3-oxo-1,2-dihydroindene-4-sulfonate (PubChem CID 167333617) has the molecular formula C10H7BrF2O4S and a molecular weight of 341.13 g/mol. Its IUPAC name is methyl 7-bromo-2,5-difluoro-3-oxo-1,2-dihydroindene-4-sulfonate.

Molecular Properties

Compound Namemethyl 7-bromo-2,5-difluoro-3-oxo-1,2-dihydroindene-4-sulfonate
PubChem CID167333617
Molecular FormulaC10H7BrF2O4S
Molecular Weight341.13 g/mol
Exact Mass339.92
IUPAC Namemethyl 7-bromo-2,5-difluoro-3-oxo-1,2-dihydroindene-4-sulfonate
SMILESCOS(=O)(=O)c1c(F)cc(Br)c2c1C(=O)C(F)C2
InChIInChI=1S/C10H7BrF2O4S/c1-17-18(15,16)10-7(13)3-5(11)4-2-6(12)9(14)8(4)10/h3,6H,2H2,1H3
InChIKeyZQYYPNWNTIDUCB-UHFFFAOYSA-N
XLogP2.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 52.00
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-2,5-difluoro-3-oxo-1,2-dihydroindene-4-sulfonate?
The IUPAC name of methyl 7-bromo-2,5-difluoro-3-oxo-1,2-dihydroindene-4-sulfonate (CID 167333617) is methyl 7-bromo-2,5-difluoro-3-oxo-1,2-dihydroindene-4-sulfonate.
What is the SMILES notation for methyl 7-bromo-2,5-difluoro-3-oxo-1,2-dihydroindene-4-sulfonate?
The canonical SMILES for methyl 7-bromo-2,5-difluoro-3-oxo-1,2-dihydroindene-4-sulfonate is COS(=O)(=O)c1c(F)cc(Br)c2c1C(=O)C(F)C2.
What is the InChIKey of methyl 7-bromo-2,5-difluoro-3-oxo-1,2-dihydroindene-4-sulfonate?
The InChIKey is ZQYYPNWNTIDUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O4S/c1-17-18(15,16)10-7(13)3-5(11)4-2-6(12)9(14)8(4)10/h3,6H,2H2,1H3.
What are the key properties of methyl 7-bromo-2,5-difluoro-3-oxo-1,2-dihydroindene-4-sulfonate?
methyl 7-bromo-2,5-difluoro-3-oxo-1,2-dihydroindene-4-sulfonate has a molecular weight of 341.13 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2,5-difluoro-3-oxo-1,2-dihydroindene-4-sulfonate is sourced from PubChem (CID 167333617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).