(7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate

C15H17NO3S — CID 562850

IUPAC(7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3CCC2C3C#N)cc1
InChIInChI=1S/C15H17NO3S/c1-10-2-5-12(6-3-10)20(17,18)19-15-8-11-4-7-13(15)14(11)9-16/h2-3,5-6,11,13-15H,4,7-8H2,1H3
InChIKeyJRNFQSKZIIRXTL-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.64
Rot. Bonds3

About (7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate

(7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate (PubChem CID 562850) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is (7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate
PubChem CID562850
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name(7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3CCC2C3C#N)cc1
InChIInChI=1S/C15H17NO3S/c1-10-2-5-12(6-3-10)20(17,18)19-15-8-11-4-7-13(15)14(11)9-16/h2-3,5-6,11,13-15H,4,7-8H2,1H3
InChIKeyJRNFQSKZIIRXTL-UHFFFAOYSA-N
XLogP2.64
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.64
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

[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832
4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate
CID 117069448
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873

Frequently Asked Questions

What is the IUPAC name of (7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate?
The IUPAC name of (7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate (CID 562850) is (7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate?
The canonical SMILES for (7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC3CCC2C3C#N)cc1.
What is the InChIKey of (7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate?
The InChIKey is JRNFQSKZIIRXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10-2-5-12(6-3-10)20(17,18)19-15-8-11-4-7-13(15)14(11)9-16/h2-3,5-6,11,13-15H,4,7-8H2,1H3.
What are the key properties of (7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate?
(7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate has a molecular weight of 291.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 562850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).