(1-cyano-2,2-dimethylpropyl) benzenesulfonate

C12H15NO3S — CID 3310313

IUPAC(1-cyano-2,2-dimethylpropyl) benzenesulfonate
SMILESCC(C)(C)C(C#N)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c1-12(2,3)11(9-13)16-17(14,15)10-7-5-4-6-8-10/h4-8,11H,1-3H3
InChIKeyUNQLWMJMFDTPOL-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.33
Rot. Bonds3

About (1-cyano-2,2-dimethylpropyl) benzenesulfonate

(1-cyano-2,2-dimethylpropyl) benzenesulfonate (PubChem CID 3310313) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (1-cyano-2,2-dimethylpropyl) benzenesulfonate.

Molecular Properties

Compound Name(1-cyano-2,2-dimethylpropyl) benzenesulfonate
PubChem CID3310313
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(1-cyano-2,2-dimethylpropyl) benzenesulfonate
SMILESCC(C)(C)C(C#N)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c1-12(2,3)11(9-13)16-17(14,15)10-7-5-4-6-8-10/h4-8,11H,1-3H3
InChIKeyUNQLWMJMFDTPOL-UHFFFAOYSA-N
XLogP2.33
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of (1-cyano-2,2-dimethylpropyl) benzenesulfonate?
The IUPAC name of (1-cyano-2,2-dimethylpropyl) benzenesulfonate (CID 3310313) is (1-cyano-2,2-dimethylpropyl) benzenesulfonate.
What is the SMILES notation for (1-cyano-2,2-dimethylpropyl) benzenesulfonate?
The canonical SMILES for (1-cyano-2,2-dimethylpropyl) benzenesulfonate is CC(C)(C)C(C#N)OS(=O)(=O)c1ccccc1.
What is the InChIKey of (1-cyano-2,2-dimethylpropyl) benzenesulfonate?
The InChIKey is UNQLWMJMFDTPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-12(2,3)11(9-13)16-17(14,15)10-7-5-4-6-8-10/h4-8,11H,1-3H3.
What are the key properties of (1-cyano-2,2-dimethylpropyl) benzenesulfonate?
(1-cyano-2,2-dimethylpropyl) benzenesulfonate has a molecular weight of 253.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2,2-dimethylpropyl) benzenesulfonate is sourced from PubChem (CID 3310313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).