[6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate

C18H16F4O3S — CID 126689573

IUPAC[6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc2c(cc1F)CCC2c1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F4O3S/c1-26(23,24)25-10-12-8-15-11(9-17(12)19)6-7-13(15)14-4-2-3-5-16(14)18(20,21)22/h2-5,8-9,13H,6-7,10H2,1H3
InChIKeyVEVFJUCQHJJMEN-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.40
Rot. Bonds4

About [6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate

[6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate (PubChem CID 126689573) has the molecular formula C18H16F4O3S and a molecular weight of 388.38 g/mol. Its IUPAC name is [6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate
PubChem CID126689573
Molecular FormulaC18H16F4O3S
Molecular Weight388.38 g/mol
Exact Mass388.08
IUPAC Name[6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc2c(cc1F)CCC2c1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F4O3S/c1-26(23,24)25-10-12-8-15-11(9-17(12)19)6-7-13(15)14-4-2-3-5-16(14)18(20,21)22/h2-5,8-9,13H,6-7,10H2,1H3
InChIKeyVEVFJUCQHJJMEN-UHFFFAOYSA-N
XLogP4.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.40
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 [6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate?
The IUPAC name of [6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate (CID 126689573) is [6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate.
What is the SMILES notation for [6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate?
The canonical SMILES for [6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate is CS(=O)(=O)OCc1cc2c(cc1F)CCC2c1ccccc1C(F)(F)F.
What is the InChIKey of [6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate?
The InChIKey is VEVFJUCQHJJMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4O3S/c1-26(23,24)25-10-12-8-15-11(9-17(12)19)6-7-13(15)14-4-2-3-5-16(14)18(20,21)22/h2-5,8-9,13H,6-7,10H2,1H3.
What are the key properties of [6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate?
[6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate has a molecular weight of 388.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate is sourced from PubChem (CID 126689573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).