4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one

C11H11ClF2O2S — CID 134896093

IUPAC4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CC(F)(F)Cl)cc1
InChIInChI=1S/C11H11ClF2O2S/c1-8-2-4-10(5-3-8)17(16)7-9(15)6-11(12,13)14/h2-5H,6-7H2,1H3/t17-/m1/s1
InChIKeyRLZJLMQAKPRNAJ-QGZVFWFLSA-N
MW280.72 g/mol
LogP2.89
Rot. Bonds5

About 4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one

4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one (PubChem CID 134896093) has the molecular formula C11H11ClF2O2S and a molecular weight of 280.72 g/mol. Its IUPAC name is 4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one.

Molecular Properties

Compound Name4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
PubChem CID134896093
Molecular FormulaC11H11ClF2O2S
Molecular Weight280.72 g/mol
Exact Mass280.01
IUPAC Name4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CC(F)(F)Cl)cc1
InChIInChI=1S/C11H11ClF2O2S/c1-8-2-4-10(5-3-8)17(16)7-9(15)6-11(12,13)14/h2-5H,6-7H2,1H3/t17-/m1/s1
InChIKeyRLZJLMQAKPRNAJ-QGZVFWFLSA-N
XLogP2.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The IUPAC name of 4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one (CID 134896093) is 4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one.
What is the SMILES notation for 4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The canonical SMILES for 4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one is Cc1ccc([S@](=O)CC(=O)CC(F)(F)Cl)cc1.
What is the InChIKey of 4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The InChIKey is RLZJLMQAKPRNAJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C11H11ClF2O2S/c1-8-2-4-10(5-3-8)17(16)7-9(15)6-11(12,13)14/h2-5H,6-7H2,1H3/t17-/m1/s1.
What are the key properties of 4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one has a molecular weight of 280.72 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one is sourced from PubChem (CID 134896093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).