3-fluoroprop-2-enyl 4-methylbenzenesulfonate

C10H11FO3S — CID 175032212

IUPAC3-fluoroprop-2-enyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC=CF)cc1
InChIInChI=1S/C10H11FO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h2-7H,8H2,1H3
InChIKeyCEXXCYYQHAAYAR-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.18
Rot. Bonds4

About 3-fluoroprop-2-enyl 4-methylbenzenesulfonate

3-fluoroprop-2-enyl 4-methylbenzenesulfonate (PubChem CID 175032212) has the molecular formula C10H11FO3S and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-fluoroprop-2-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-fluoroprop-2-enyl 4-methylbenzenesulfonate
PubChem CID175032212
Molecular FormulaC10H11FO3S
Molecular Weight230.26 g/mol
Exact Mass230.04
IUPAC Name3-fluoroprop-2-enyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC=CF)cc1
InChIInChI=1S/C10H11FO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h2-7H,8H2,1H3
InChIKeyCEXXCYYQHAAYAR-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.18
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

[(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate
CID 138483575
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
1-[(E)-2-fluoroethenyl]sulfonyl-4-methylbenzene
CID 13418310
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678

Frequently Asked Questions

What is the IUPAC name of 3-fluoroprop-2-enyl 4-methylbenzenesulfonate?
The IUPAC name of 3-fluoroprop-2-enyl 4-methylbenzenesulfonate (CID 175032212) is 3-fluoroprop-2-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-fluoroprop-2-enyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-fluoroprop-2-enyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC=CF)cc1.
What is the InChIKey of 3-fluoroprop-2-enyl 4-methylbenzenesulfonate?
The InChIKey is CEXXCYYQHAAYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h2-7H,8H2,1H3.
What are the key properties of 3-fluoroprop-2-enyl 4-methylbenzenesulfonate?
3-fluoroprop-2-enyl 4-methylbenzenesulfonate has a molecular weight of 230.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroprop-2-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 175032212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).