(3-cyano-2,2-dimethylpropyl) methanesulfonate

C7H13NO3S — CID 135391219

IUPAC(3-cyano-2,2-dimethylpropyl) methanesulfonate
SMILESCC(C)(CC#N)COS(C)(=O)=O
InChIInChI=1S/C7H13NO3S/c1-7(2,4-5-8)6-11-12(3,9)10/h4,6H2,1-3H3
InChIKeyZKTBVOHPIXNMFE-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.90
Rot. Bonds4

About (3-cyano-2,2-dimethylpropyl) methanesulfonate

(3-cyano-2,2-dimethylpropyl) methanesulfonate (PubChem CID 135391219) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is (3-cyano-2,2-dimethylpropyl) methanesulfonate.

Molecular Properties

Compound Name(3-cyano-2,2-dimethylpropyl) methanesulfonate
PubChem CID135391219
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name(3-cyano-2,2-dimethylpropyl) methanesulfonate
SMILESCC(C)(CC#N)COS(C)(=O)=O
InChIInChI=1S/C7H13NO3S/c1-7(2,4-5-8)6-11-12(3,9)10/h4,6H2,1-3H3
InChIKeyZKTBVOHPIXNMFE-UHFFFAOYSA-N
XLogP0.90
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.90
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 (3-cyano-2,2-dimethylpropyl) methanesulfonate?
The IUPAC name of (3-cyano-2,2-dimethylpropyl) methanesulfonate (CID 135391219) is (3-cyano-2,2-dimethylpropyl) methanesulfonate.
What is the SMILES notation for (3-cyano-2,2-dimethylpropyl) methanesulfonate?
The canonical SMILES for (3-cyano-2,2-dimethylpropyl) methanesulfonate is CC(C)(CC#N)COS(C)(=O)=O.
What is the InChIKey of (3-cyano-2,2-dimethylpropyl) methanesulfonate?
The InChIKey is ZKTBVOHPIXNMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-7(2,4-5-8)6-11-12(3,9)10/h4,6H2,1-3H3.
What are the key properties of (3-cyano-2,2-dimethylpropyl) methanesulfonate?
(3-cyano-2,2-dimethylpropyl) methanesulfonate has a molecular weight of 191.25 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2,2-dimethylpropyl) methanesulfonate is sourced from PubChem (CID 135391219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).