(4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate

C10H8ClF3O3S — CID 59606733

IUPAC(4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1Cl)CCC2)C(F)(F)F
InChIInChI=1S/C10H8ClF3O3S/c11-9-7-3-1-2-6(7)4-5-8(9)17-18(15,16)10(12,13)14/h4-5H,1-3H2
InChIKeyOVEWYCMFEJBRLG-UHFFFAOYSA-N
MW300.69 g/mol
LogP3.06
Rot. Bonds2

About (4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate

(4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate (PubChem CID 59606733) has the molecular formula C10H8ClF3O3S and a molecular weight of 300.69 g/mol. Its IUPAC name is (4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
PubChem CID59606733
Molecular FormulaC10H8ClF3O3S
Molecular Weight300.69 g/mol
Exact Mass299.98
IUPAC Name(4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1Cl)CCC2)C(F)(F)F
InChIInChI=1S/C10H8ClF3O3S/c11-9-7-3-1-2-6(7)4-5-8(9)17-18(15,16)10(12,13)14/h4-5H,1-3H2
InChIKeyOVEWYCMFEJBRLG-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.69
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate?
The IUPAC name of (4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate (CID 59606733) is (4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1Cl)CCC2)C(F)(F)F.
What is the InChIKey of (4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate?
The InChIKey is OVEWYCMFEJBRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O3S/c11-9-7-3-1-2-6(7)4-5-8(9)17-18(15,16)10(12,13)14/h4-5H,1-3H2.
What are the key properties of (4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate?
(4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate has a molecular weight of 300.69 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59606733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).