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

C10H11FO3S — CID 87108393

IUPAC(5-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCc2cc(F)ccc21
InChIInChI=1S/C10H11FO3S/c1-15(12,13)14-10-5-2-7-6-8(11)3-4-9(7)10/h3-4,6,10H,2,5H2,1H3
InChIKeyAQJFPIGOJMGXLQ-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.79
Rot. Bonds2

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

(5-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate (PubChem CID 87108393) has the molecular formula C10H11FO3S and a molecular weight of 230.26 g/mol. Its IUPAC name is (5-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate.

Molecular Properties

Compound Name(5-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
PubChem CID87108393
Molecular FormulaC10H11FO3S
Molecular Weight230.26 g/mol
Exact Mass230.04
IUPAC Name(5-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCc2cc(F)ccc21
InChIInChI=1S/C10H11FO3S/c1-15(12,13)14-10-5-2-7-6-8(11)3-4-9(7)10/h3-4,6,10H,2,5H2,1H3
InChIKeyAQJFPIGOJMGXLQ-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.79
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-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The IUPAC name of (5-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate (CID 87108393) is (5-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate.
What is the SMILES notation for (5-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The canonical SMILES for (5-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate is CS(=O)(=O)OC1CCc2cc(F)ccc21.
What is the InChIKey of (5-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The InChIKey is AQJFPIGOJMGXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3S/c1-15(12,13)14-10-5-2-7-6-8(11)3-4-9(7)10/h3-4,6,10H,2,5H2,1H3.
What are the key properties of (5-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
(5-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate has a molecular weight of 230.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate is sourced from PubChem (CID 87108393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).