(1-cyano-2-methylpropyl) benzenesulfonate

C11H13NO3S — CID 121218806

IUPAC(1-cyano-2-methylpropyl) benzenesulfonate
SMILESCC(C)C(C#N)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13NO3S/c1-9(2)11(8-12)15-16(13,14)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3
InChIKeyXDWSOJHIQVRTHU-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.94
Rot. Bonds4

About (1-cyano-2-methylpropyl) benzenesulfonate

(1-cyano-2-methylpropyl) benzenesulfonate (PubChem CID 121218806) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (1-cyano-2-methylpropyl) benzenesulfonate.

Molecular Properties

Compound Name(1-cyano-2-methylpropyl) benzenesulfonate
PubChem CID121218806
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name(1-cyano-2-methylpropyl) benzenesulfonate
SMILESCC(C)C(C#N)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13NO3S/c1-9(2)11(8-12)15-16(13,14)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3
InChIKeyXDWSOJHIQVRTHU-UHFFFAOYSA-N
XLogP1.94
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.94
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

Acetonitrile, 2-(((4-methylphenyl)sulfonyl)oxy)-
CID 84525
Isopropyl benzenesulfonate
CID 12441430
Cyanomethyl benzenesulphonate
CID 82705
Isobutyl benzenesulfonate
CID 6365182
Benzenesulfinic acid isopropyl ester
CID 555960
1-Cyano-2,2-dimethylpropyl benzenesulfonate
CID 3310313
[(1R)-1-cyano-3,3,3-trifluoropropyl] 4-methylbenzenesulfonate
CID 155935612
1-Methylpropyl benzenesulfonate
CID 12955837
4-Methylpentan-2-yl benzenesulfonate
CID 15369985
3-Cyanocyclopentyl 4-methylbenzenesulfonate
CID 85743534
3-Methylbutan-2-yl 4-fluorobenzenesulfonate
CID 89440304
2-Cyanoethyl 4-methylbenzenesulfonate
CID 230926

Frequently Asked Questions

What is the IUPAC name of (1-cyano-2-methylpropyl) benzenesulfonate?
The IUPAC name of (1-cyano-2-methylpropyl) benzenesulfonate (CID 121218806) is (1-cyano-2-methylpropyl) benzenesulfonate.
What is the SMILES notation for (1-cyano-2-methylpropyl) benzenesulfonate?
The canonical SMILES for (1-cyano-2-methylpropyl) benzenesulfonate is CC(C)C(C#N)OS(=O)(=O)c1ccccc1.
What is the InChIKey of (1-cyano-2-methylpropyl) benzenesulfonate?
The InChIKey is XDWSOJHIQVRTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-9(2)11(8-12)15-16(13,14)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3.
What are the key properties of (1-cyano-2-methylpropyl) benzenesulfonate?
(1-cyano-2-methylpropyl) benzenesulfonate has a molecular weight of 239.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2-methylpropyl) benzenesulfonate is sourced from PubChem (CID 121218806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).