(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate

C11H12F2O3S — CID 86732597

IUPAC(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC2(F)F)cc1
InChIInChI=1S/C11H12F2O3S/c1-8-2-4-10(5-3-8)17(14,15)16-7-9-6-11(9,12)13/h2-5,9H,6-7H2,1H3
InChIKeyZAIMLHQVHLANIA-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.36
Rot. Bonds4

About (2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate

(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate (PubChem CID 86732597) has the molecular formula C11H12F2O3S and a molecular weight of 262.28 g/mol. Its IUPAC name is (2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
PubChem CID86732597
Molecular FormulaC11H12F2O3S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC2(F)F)cc1
InChIInChI=1S/C11H12F2O3S/c1-8-2-4-10(5-3-8)17(14,15)16-7-9-6-11(9,12)13/h2-5,9H,6-7H2,1H3
InChIKeyZAIMLHQVHLANIA-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.36
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

[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
CID 86731320
(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate
CID 89268299
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate
CID 174330496
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 132850180
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167

Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate (CID 86732597) is (2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC2(F)F)cc1.
What is the InChIKey of (2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate?
The InChIKey is ZAIMLHQVHLANIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3S/c1-8-2-4-10(5-3-8)17(14,15)16-7-9-6-11(9,12)13/h2-5,9H,6-7H2,1H3.
What are the key properties of (2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate?
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate has a molecular weight of 262.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86732597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).