(5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate

C10H10F2O3S — CID 19699443

IUPAC(5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCc2cc(F)cc(F)c21
InChIInChI=1S/C10H10F2O3S/c1-16(13,14)15-9-3-2-6-4-7(11)5-8(12)10(6)9/h4-5,9H,2-3H2,1H3
InChIKeyVVDPSLZLWOSJSJ-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.93
Rot. Bonds2

About (5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate

(5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate (PubChem CID 19699443) has the molecular formula C10H10F2O3S and a molecular weight of 248.25 g/mol. Its IUPAC name is (5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate.

Molecular Properties

Compound Name(5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
PubChem CID19699443
Molecular FormulaC10H10F2O3S
Molecular Weight248.25 g/mol
Exact Mass248.03
IUPAC Name(5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCc2cc(F)cc(F)c21
InChIInChI=1S/C10H10F2O3S/c1-16(13,14)15-9-3-2-6-4-7(11)5-8(12)10(6)9/h4-5,9H,2-3H2,1H3
InChIKeyVVDPSLZLWOSJSJ-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The IUPAC name of (5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate (CID 19699443) is (5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate.
What is the SMILES notation for (5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The canonical SMILES for (5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate is CS(=O)(=O)OC1CCc2cc(F)cc(F)c21.
What is the InChIKey of (5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The InChIKey is VVDPSLZLWOSJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O3S/c1-16(13,14)15-9-3-2-6-4-7(11)5-8(12)10(6)9/h4-5,9H,2-3H2,1H3.
What are the key properties of (5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
(5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate has a molecular weight of 248.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate is sourced from PubChem (CID 19699443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).