1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate

C12H9F2O5S- — CID 58372229

IUPAC1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1=Cc2ccccc2C1
InChIInChI=1S/C12H10F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-5-8-3-1-2-4-9(8)6-10/h1-5H,6-7H2,(H,16,17,18)/p-1
InChIKeyFJBPXHRCEIDXID-UHFFFAOYSA-M
MW303.26 g/mol
LogP1.31
Rot. Bonds4

About 1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate

1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate (PubChem CID 58372229) has the molecular formula C12H9F2O5S- and a molecular weight of 303.26 g/mol. Its IUPAC name is 1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate
PubChem CID58372229
Molecular FormulaC12H9F2O5S-
Molecular Weight303.26 g/mol
Exact Mass303.01
IUPAC Name1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1=Cc2ccccc2C1
InChIInChI=1S/C12H10F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-5-8-3-1-2-4-9(8)6-10/h1-5H,6-7H2,(H,16,17,18)/p-1
InChIKeyFJBPXHRCEIDXID-UHFFFAOYSA-M
XLogP1.31
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate (CID 58372229) is 1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C1=Cc2ccccc2C1.
What is the InChIKey of 1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate?
The InChIKey is FJBPXHRCEIDXID-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-5-8-3-1-2-4-9(8)6-10/h1-5H,6-7H2,(H,16,17,18)/p-1.
What are the key properties of 1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate?
1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate has a molecular weight of 303.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate is sourced from PubChem (CID 58372229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).