[cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate

C13H15NO3S — CID 155011024

IUPAC[cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C#N)C2CCC2)cc1
InChIInChI=1S/C13H15NO3S/c1-10-5-7-12(8-6-10)18(15,16)17-13(9-14)11-3-2-4-11/h5-8,11,13H,2-4H2,1H3
InChIKeyJEORPTZGMHVEJP-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.39
Rot. Bonds4

About [cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate

[cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate (PubChem CID 155011024) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is [cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate
PubChem CID155011024
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name[cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C#N)C2CCC2)cc1
InChIInChI=1S/C13H15NO3S/c1-10-5-7-12(8-6-10)18(15,16)17-13(9-14)11-3-2-4-11/h5-8,11,13H,2-4H2,1H3
InChIKeyJEORPTZGMHVEJP-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-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
1-cyclohexyloxyethyl 4-methylbenzenesulfonate
CID 20505092
[cyano-(6-imino-4-methoxycyclohexa-2,4-dien-1-yl)methyl] 4-methylbenzenesulfonate
CID 154419942
(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate
CID 14656670
[(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate
CID 125113754
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153

Frequently Asked Questions

What is the IUPAC name of [cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate?
The IUPAC name of [cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate (CID 155011024) is [cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate?
The canonical SMILES for [cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C#N)C2CCC2)cc1.
What is the InChIKey of [cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate?
The InChIKey is JEORPTZGMHVEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-10-5-7-12(8-6-10)18(15,16)17-13(9-14)11-3-2-4-11/h5-8,11,13H,2-4H2,1H3.
What are the key properties of [cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate?
[cyano(cyclobutyl)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 [cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155011024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).