2,2-difluoropropyl 4-methylbenzenesulfonate

C10H12F2O3S — CID 56776506

IUPAC2,2-difluoropropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(F)F)cc1
InChIInChI=1S/C10H12F2O3S/c1-8-3-5-9(6-4-8)16(13,14)15-7-10(2,11)12/h3-6H,7H2,1-2H3
InChIKeyBGVKNJJJJWLQRH-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.36
Rot. Bonds4

About 2,2-difluoropropyl 4-methylbenzenesulfonate

2,2-difluoropropyl 4-methylbenzenesulfonate (PubChem CID 56776506) has the molecular formula C10H12F2O3S and a molecular weight of 250.27 g/mol. Its IUPAC name is 2,2-difluoropropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,2-difluoropropyl 4-methylbenzenesulfonate
PubChem CID56776506
Molecular FormulaC10H12F2O3S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name2,2-difluoropropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(F)F)cc1
InChIInChI=1S/C10H12F2O3S/c1-8-3-5-9(6-4-8)16(13,14)15-7-10(2,11)12/h3-6H,7H2,1-2H3
InChIKeyBGVKNJJJJWLQRH-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,2-difluoropropyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 6101
CID 6101
CID 9965
CID 9965
CID 521998
CID 521998
CID 6645
CID 6645
CID 7402
CID 7402
CID 3571582
CID 3571582
CID 6638
CID 6638
CID 13066
CID 13066
CID 22547
CID 22547
CID 6639
CID 6639
CID 3720192
CID 3720192
CID 69035
CID 69035

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 4-methylbenzenesulfonate?
The IUPAC name of 2,2-difluoropropyl 4-methylbenzenesulfonate (CID 56776506) is 2,2-difluoropropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,2-difluoropropyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,2-difluoropropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(F)F)cc1.
What is the InChIKey of 2,2-difluoropropyl 4-methylbenzenesulfonate?
The InChIKey is BGVKNJJJJWLQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O3S/c1-8-3-5-9(6-4-8)16(13,14)15-7-10(2,11)12/h3-6H,7H2,1-2H3.
What are the key properties of 2,2-difluoropropyl 4-methylbenzenesulfonate?
2,2-difluoropropyl 4-methylbenzenesulfonate has a molecular weight of 250.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 56776506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).