potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate

C9H8FKO6S — CID 134121231

IUPACpotassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate
SMILESCCOC(=O)Oc1ccc(F)cc1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C9H9FO6S.K/c1-2-15-9(11)16-7-4-3-6(10)5-8(7)17(12,13)14;/h3-5H,2H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeySYUQGMDAYYBGRM-UHFFFAOYSA-M
MW302.32 g/mol
LogP-1.73
Rot. Bonds3

About potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate

potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate (PubChem CID 134121231) has the molecular formula C9H8FKO6S and a molecular weight of 302.32 g/mol. Its IUPAC name is potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate.

Molecular Properties

Compound Namepotassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate
PubChem CID134121231
Molecular FormulaC9H8FKO6S
Molecular Weight302.32 g/mol
Exact Mass301.97
IUPAC Namepotassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate
SMILESCCOC(=O)Oc1ccc(F)cc1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C9H9FO6S.K/c1-2-15-9(11)16-7-4-3-6(10)5-8(7)17(12,13)14;/h3-5H,2H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeySYUQGMDAYYBGRM-UHFFFAOYSA-M
XLogP-1.73
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 5-1.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
[2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate
CID 118612744
ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate
CID 118612853
[2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate
CID 141180101
sodium 2-carbamoyl-5-fluorobenzenesulfonate
CID 139941551
(5-amino-2,3,4-trifluorophenyl) ethyl carbonate
CID 86749657
(4-ethoxycarbonyloxyfuran-3-yl) ethyl carbonate
CID 70484352
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate
CID 122517402
ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate
CID 62892305
1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate
CID 170923141
2-(2-ethoxycarbonyloxyphenyl)acetic acid
CID 122517223

Frequently Asked Questions

What is the IUPAC name of potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate?
The IUPAC name of potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate (CID 134121231) is potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate.
What is the SMILES notation for potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate?
The canonical SMILES for potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate is CCOC(=O)Oc1ccc(F)cc1S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate?
The InChIKey is SYUQGMDAYYBGRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9FO6S.K/c1-2-15-9(11)16-7-4-3-6(10)5-8(7)17(12,13)14;/h3-5H,2H2,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate?
potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate has a molecular weight of 302.32 g/mol, XLogP of -1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate is sourced from PubChem (CID 134121231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).