2,2-dimethylpropyl difluoro(phenyl)methanesulfonate

C12H16F2O3S — CID 10492844

IUPAC2,2-dimethylpropyl difluoro(phenyl)methanesulfonate
SMILESCC(C)(C)COS(=O)(=O)C(F)(F)c1ccccc1
InChIInChI=1S/C12H16F2O3S/c1-11(2,3)9-17-18(15,16)12(13,14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyXAZVYXHESILDSP-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.13
Rot. Bonds4

About 2,2-dimethylpropyl difluoro(phenyl)methanesulfonate

2,2-dimethylpropyl difluoro(phenyl)methanesulfonate (PubChem CID 10492844) has the molecular formula C12H16F2O3S and a molecular weight of 278.32 g/mol. Its IUPAC name is 2,2-dimethylpropyl difluoro(phenyl)methanesulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl difluoro(phenyl)methanesulfonate
PubChem CID10492844
Molecular FormulaC12H16F2O3S
Molecular Weight278.32 g/mol
Exact Mass278.08
IUPAC Name2,2-dimethylpropyl difluoro(phenyl)methanesulfonate
SMILESCC(C)(C)COS(=O)(=O)C(F)(F)c1ccccc1
InChIInChI=1S/C12H16F2O3S/c1-11(2,3)9-17-18(15,16)12(13,14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyXAZVYXHESILDSP-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2-dimethylpropyl difluoro(phenyl)methanesulfonate?
The IUPAC name of 2,2-dimethylpropyl difluoro(phenyl)methanesulfonate (CID 10492844) is 2,2-dimethylpropyl difluoro(phenyl)methanesulfonate.
What is the SMILES notation for 2,2-dimethylpropyl difluoro(phenyl)methanesulfonate?
The canonical SMILES for 2,2-dimethylpropyl difluoro(phenyl)methanesulfonate is CC(C)(C)COS(=O)(=O)C(F)(F)c1ccccc1.
What is the InChIKey of 2,2-dimethylpropyl difluoro(phenyl)methanesulfonate?
The InChIKey is XAZVYXHESILDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O3S/c1-11(2,3)9-17-18(15,16)12(13,14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl difluoro(phenyl)methanesulfonate?
2,2-dimethylpropyl difluoro(phenyl)methanesulfonate has a molecular weight of 278.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl difluoro(phenyl)methanesulfonate is sourced from PubChem (CID 10492844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).