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

C12H9F2O5S- — CID 162462028

IUPAC1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1C=Cc2ccccc21
InChIInChI=1S/C12H10F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-6-5-8-3-1-2-4-9(8)10/h1-6,10H,7H2,(H,16,17,18)/p-1
InChIKeyRKNMJYQXUAEBCU-UHFFFAOYSA-M
MW303.26 g/mol
LogP1.48
Rot. Bonds4

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

1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate (PubChem CID 162462028) has the molecular formula C12H9F2O5S- and a molecular weight of 303.26 g/mol. Its IUPAC name is 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate
PubChem CID162462028
Molecular FormulaC12H9F2O5S-
Molecular Weight303.26 g/mol
Exact Mass303.01
IUPAC Name1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1C=Cc2ccccc21
InChIInChI=1S/C12H10F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-6-5-8-3-1-2-4-9(8)10/h1-6,10H,7H2,(H,16,17,18)/p-1
InChIKeyRKNMJYQXUAEBCU-UHFFFAOYSA-M
XLogP1.48
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 ≤ 51.48
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

1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid
CID 121311441
2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate
CID 140875297
acetic acid;ethyl 1H-indene-1-carboxylate
CID 174482190
1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158788540
1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium)
CID 161337307
2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate
CID 59283783
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triphenylphosphanium
CID 161059869
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594
2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate
CID 153475448
1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate
CID 164777402
1H-inden-1-yl carbamate
CID 57124867
sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate
CID 158747778

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate (CID 162462028) is 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C1C=Cc2ccccc21.
What is the InChIKey of 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate?
The InChIKey is RKNMJYQXUAEBCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-6-5-8-3-1-2-4-9(8)10/h1-6,10H,7H2,(H,16,17,18)/p-1.
What are the key properties of 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate?
1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate has a molecular weight of 303.26 g/mol, XLogP of 1.48, 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-1-carbonyloxy)ethanesulfonate is sourced from PubChem (CID 162462028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).