benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate

C18H17FO4S — CID 102232908

IUPACbenzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCc2ccccc2)CC1(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17FO4S/c1-17(16(20)23-12-14-8-4-2-5-9-14)13-18(17,19)24(21,22)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyQZVOOTBKHKJMPC-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.28
Rot. Bonds5

About benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate

benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate (PubChem CID 102232908) has the molecular formula C18H17FO4S and a molecular weight of 348.39 g/mol. Its IUPAC name is benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate
PubChem CID102232908
Molecular FormulaC18H17FO4S
Molecular Weight348.39 g/mol
Exact Mass348.08
IUPAC Namebenzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCc2ccccc2)CC1(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17FO4S/c1-17(16(20)23-12-14-8-4-2-5-9-14)13-18(17,19)24(21,22)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyQZVOOTBKHKJMPC-UHFFFAOYSA-N
XLogP3.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl 2-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
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benzyl 1,4-dimethylpiperidine-4-carboxylate
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benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate (CID 102232908) is benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate is CC1(C(=O)OCc2ccccc2)CC1(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate?
The InChIKey is QZVOOTBKHKJMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4S/c1-17(16(20)23-12-14-8-4-2-5-9-14)13-18(17,19)24(21,22)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3.
What are the key properties of benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate?
benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate has a molecular weight of 348.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 102232908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).