(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate

C13H15NO3S — CID 86771885

IUPAC(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C#N)CCC2)cc1
InChIInChI=1S/C13H15NO3S/c1-11-3-5-12(6-4-11)18(15,16)17-10-13(9-14)7-2-8-13/h3-6H,2,7-8,10H2,1H3
InChIKeyLORKGTUDFYNINB-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.39
Rot. Bonds4

About (1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate

(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate (PubChem CID 86771885) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
PubChem CID86771885
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C#N)CCC2)cc1
InChIInChI=1S/C13H15NO3S/c1-11-3-5-12(6-4-11)18(15,16)17-10-13(9-14)7-2-8-13/h3-6H,2,7-8,10H2,1H3
InChIKeyLORKGTUDFYNINB-UHFFFAOYSA-N
XLogP2.39
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate
CID 86730908
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462
[1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate
CID 165353107
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
CID 118878270

Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate (CID 86771885) is (1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(C#N)CCC2)cc1.
What is the InChIKey of (1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate?
The InChIKey is LORKGTUDFYNINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-11-3-5-12(6-4-11)18(15,16)17-10-13(9-14)7-2-8-13/h3-6H,2,7-8,10H2,1H3.
What are the key properties of (1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate?
(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate has a molecular weight of 265.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86771885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).