2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate

C12H11F2O5S- — CID 58372259

IUPAC2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1Cc2ccccc2C1
InChIInChI=1S/C12H12F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-5-8-3-1-2-4-9(8)6-10/h1-4,10H,5-7H2,(H,16,17,18)/p-1
InChIKeyPWBRDXWJRPFOGY-UHFFFAOYSA-M
MW305.28 g/mol
LogP1.08
Rot. Bonds4

About 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate

2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate (PubChem CID 58372259) has the molecular formula C12H11F2O5S- and a molecular weight of 305.28 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate
PubChem CID58372259
Molecular FormulaC12H11F2O5S-
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Name2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1Cc2ccccc2C1
InChIInChI=1S/C12H12F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-5-8-3-1-2-4-9(8)6-10/h1-4,10H,5-7H2,(H,16,17,18)/p-1
InChIKeyPWBRDXWJRPFOGY-UHFFFAOYSA-M
XLogP1.08
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 51.08
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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Related Compounds

ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate
CID 12322855
Ethyl 5-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 154881561
tert-butyl (1R,2S)-1-(trifluoromethyl)-2,3-dihydro-1H-indene-2-carboxylate
CID 101960423
Ethyl 2-(2-fluoro-9-sulfamoylfluoren-9-yl)acetate
CID 14856499
9-(Aminosulfonyl)-2.7-difluorofluorene-9-acetic acid ethyl ester
CID 14856507
9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxidoperoxysulfanyl-2-(trifluoromethyl)propanoate
CID 57673438
9H-fluoren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57673452
9H-fluoren-9-ylmethyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 57673486
1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonate
CID 58372229
1,1-difluoro-2-(1H-indene-2-carbonyloxy)ethanesulfonic acid
CID 58372230
2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate
CID 58372231
2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58372232

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate?
The IUPAC name of 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate (CID 58372259) is 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C1Cc2ccccc2C1.
What is the InChIKey of 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate?
The InChIKey is PWBRDXWJRPFOGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-5-8-3-1-2-4-9(8)6-10/h1-4,10H,5-7H2,(H,16,17,18)/p-1.
What are the key properties of 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate?
2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate has a molecular weight of 305.28 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 58372259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).