(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate

C12H13NO3S — CID 118878270

IUPAC(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC2C#N)cc1
InChIInChI=1S/C12H13NO3S/c1-9-2-4-12(5-3-9)17(14,15)16-8-11-6-10(11)7-13/h2-5,10-11H,6,8H2,1H3
InChIKeyLAHCJNIWTFGICL-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.86
Rot. Bonds4

About (2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate

(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate (PubChem CID 118878270) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
PubChem CID118878270
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC2C#N)cc1
InChIInChI=1S/C12H13NO3S/c1-9-2-4-12(5-3-9)17(14,15)16-8-11-6-10(11)7-13/h2-5,10-11H,6,8H2,1H3
InChIKeyLAHCJNIWTFGICL-UHFFFAOYSA-N
XLogP1.86
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.86
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

[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
[(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
CID 7212759
[(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 13213887
[(3aS,4R,8S,8aS)-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepin-8-yl]methyl 4-methylbenzenesulfonate
CID 100876370
[(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate
CID 153422676
[(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
CID 10853582
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135

Frequently Asked Questions

What is the IUPAC name of (2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate (CID 118878270) is (2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC2C#N)cc1.
What is the InChIKey of (2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate?
The InChIKey is LAHCJNIWTFGICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-9-2-4-12(5-3-9)17(14,15)16-8-11-6-10(11)7-13/h2-5,10-11H,6,8H2,1H3.
What are the key properties of (2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate?
(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate has a molecular weight of 251.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118878270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).