ethyl 3-fluorobenzenesulfonate

C8H9FO3S — CID 15066297

IUPACethyl 3-fluorobenzenesulfonate
SMILESCCOS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C8H9FO3S/c1-2-12-13(10,11)8-5-3-4-7(9)6-8/h3-6H,2H2,1H3
InChIKeyOSSNRCZTXRNEMM-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.55
Rot. Bonds3

About ethyl 3-fluorobenzenesulfonate

ethyl 3-fluorobenzenesulfonate (PubChem CID 15066297) has the molecular formula C8H9FO3S and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl 3-fluorobenzenesulfonate.

Molecular Properties

Compound Nameethyl 3-fluorobenzenesulfonate
PubChem CID15066297
Molecular FormulaC8H9FO3S
Molecular Weight204.22 g/mol
Exact Mass204.03
IUPAC Nameethyl 3-fluorobenzenesulfonate
SMILESCCOS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C8H9FO3S/c1-2-12-13(10,11)8-5-3-4-7(9)6-8/h3-6H,2H2,1H3
InChIKeyOSSNRCZTXRNEMM-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-ethylbenzenesulfonate
CID 22762316
ethyl 4-fluorobenzenesulfonate
CID 15066302
(2-propanoylphenyl) 3-fluorobenzenesulfonate
CID 18170869
N-(2-ethoxyethyl)-3-fluorobenzenesulfonamide
CID 47304916
ethyl naphthalene-2-sulfonate;iron
CID 87451141
dibutyl benzene-1,3-disulfonate
CID 139702267
3-fluoro-N-propylbenzenesulfonamide
CID 43212857
1-fluoro-3-[2-(3-fluorophenyl)sulfonylpropan-2-ylsulfonyl]benzene
CID 122424196
1-fluoro-3-(iodomethylsulfonyl)benzene
CID 163495375
1-fluoro-3-pentan-2-ylsulfonylbenzene
CID 107888330
3-fluoro-N-(2-methoxypropyl)benzenesulfonamide
CID 102697449
3-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluorobenzenesulfonate?
The IUPAC name of ethyl 3-fluorobenzenesulfonate (CID 15066297) is ethyl 3-fluorobenzenesulfonate.
What is the SMILES notation for ethyl 3-fluorobenzenesulfonate?
The canonical SMILES for ethyl 3-fluorobenzenesulfonate is CCOS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of ethyl 3-fluorobenzenesulfonate?
The InChIKey is OSSNRCZTXRNEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO3S/c1-2-12-13(10,11)8-5-3-4-7(9)6-8/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-fluorobenzenesulfonate?
ethyl 3-fluorobenzenesulfonate has a molecular weight of 204.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluorobenzenesulfonate is sourced from PubChem (CID 15066297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).