4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene

C15H14ClFO2S — CID 79747561

IUPAC4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene
SMILESCc1cc(C(Cl)c2ccc(S(C)(=O)=O)cc2)ccc1F
InChIInChI=1S/C15H14ClFO2S/c1-10-9-12(5-8-14(10)17)15(16)11-3-6-13(7-4-11)20(2,18)19/h3-9,15H,1-2H3
InChIKeyLDZPJBKJOSNTRQ-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.87
Rot. Bonds3

About 4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene

4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene (PubChem CID 79747561) has the molecular formula C15H14ClFO2S and a molecular weight of 312.79 g/mol. Its IUPAC name is 4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene
PubChem CID79747561
Molecular FormulaC15H14ClFO2S
Molecular Weight312.79 g/mol
Exact Mass312.04
IUPAC Name4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene
SMILESCc1cc(C(Cl)c2ccc(S(C)(=O)=O)cc2)ccc1F
InChIInChI=1S/C15H14ClFO2S/c1-10-9-12(5-8-14(10)17)15(16)11-3-6-13(7-4-11)20(2,18)19/h3-9,15H,1-2H3
InChIKeyLDZPJBKJOSNTRQ-UHFFFAOYSA-N
XLogP3.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene
CID 61086005
(4-fluoro-3-methylphenyl)-(4-methylsulfonylphenyl)methanol
CID 79746730
4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 63431448
2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene
CID 61084333
4-[chloro-(4-propylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 55199662
4-[chloro-(4-fluoro-3-methylphenyl)methyl]-1-fluoro-2-(trifluoromethyl)benzene
CID 79721901
4-fluoro-3-methyl-N-[1-(4-methylsulfonylphenyl)propyl]benzenesulfonamide
CID 133189853
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 55200409
1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085108
4-[chloro-(2-fluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747229
5-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3-dihydroindol-2-one
CID 63210169
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene?
The IUPAC name of 4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene (CID 79747561) is 4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene.
What is the SMILES notation for 4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene?
The canonical SMILES for 4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene is Cc1cc(C(Cl)c2ccc(S(C)(=O)=O)cc2)ccc1F.
What is the InChIKey of 4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene?
The InChIKey is LDZPJBKJOSNTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFO2S/c1-10-9-12(5-8-14(10)17)15(16)11-3-6-13(7-4-11)20(2,18)19/h3-9,15H,1-2H3.
What are the key properties of 4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene?
4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene has a molecular weight of 312.79 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene is sourced from PubChem (CID 79747561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).