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

C10H11FO3S — CID 171099162

IUPAC(6-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCc2ccc(F)cc21
InChIInChI=1S/C10H11FO3S/c1-15(12,13)14-10-5-3-7-2-4-8(11)6-9(7)10/h2,4,6,10H,3,5H2,1H3
InChIKeyCCTYJHQABIJJFC-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.79
Rot. Bonds2

About (6-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate

(6-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate (PubChem CID 171099162) has the molecular formula C10H11FO3S and a molecular weight of 230.26 g/mol. Its IUPAC name is (6-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate.

Molecular Properties

Compound Name(6-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
PubChem CID171099162
Molecular FormulaC10H11FO3S
Molecular Weight230.26 g/mol
Exact Mass230.04
IUPAC Name(6-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCc2ccc(F)cc21
InChIInChI=1S/C10H11FO3S/c1-15(12,13)14-10-5-3-7-2-4-8(11)6-9(7)10/h2,4,6,10H,3,5H2,1H3
InChIKeyCCTYJHQABIJJFC-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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Related Compounds

(1S)-5-fluoro-2,3-dihydro-1H-inden-1-ol
CID 47003503
2,3-Dihydro-1h-inden-2-yl methanesulfonate
CID 255221
(1R)-4-fluoro-2,3-dihydro-1H-inden-1-ol
CID 28293932
5-fluoro-2,3-dihydro-1H-inden-1-ol
CID 23082890
(1S)-6-fluoro-2,3-dihydro-1H-inden-1-ol
CID 28293917
(1S)-4-fluoro-2,3-dihydro-1H-inden-1-ol
CID 28293933
4-fluoro-2,3-dihydro-1H-inden-1-ol
CID 59202298
6-fluoro-2,3-dihydro-1H-inden-1-ol
CID 61383499
Benzenemethanol, 2-fluoro-alpha-methyl-, 1-methanesulfonate
CID 11183555
(2-Methylphenyl)methyl trifluoromethanesulfonate
CID 22244922
Benzenemethanol, 5-fluoro-2-iodo-alpha-methyl-, 1-methanesulfonate, (alphaS)-
CID 89816383
inden-O-triflate
CID 129845530

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The IUPAC name of (6-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate (CID 171099162) is (6-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate.
What is the SMILES notation for (6-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The canonical SMILES for (6-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate is CS(=O)(=O)OC1CCc2ccc(F)cc21.
What is the InChIKey of (6-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The InChIKey is CCTYJHQABIJJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3S/c1-15(12,13)14-10-5-3-7-2-4-8(11)6-9(7)10/h2,4,6,10H,3,5H2,1H3.
What are the key properties of (6-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
(6-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 (6-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate is sourced from PubChem (CID 171099162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).