1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene

C14H11Br2FO2S — CID 122366633

IUPAC1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccc(C(F)(Br)Br)cc2)cc1
InChIInChI=1S/C14H11Br2FO2S/c1-10-2-6-12(7-3-10)20(18,19)13-8-4-11(5-9-13)14(15,16)17/h2-9H,1H3
InChIKeyIQVCEQDNKGWJDB-UHFFFAOYSA-N
MW422.11 g/mol
LogP4.70
Rot. Bonds3

About 1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene

1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene (PubChem CID 122366633) has the molecular formula C14H11Br2FO2S and a molecular weight of 422.11 g/mol. Its IUPAC name is 1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene
PubChem CID122366633
Molecular FormulaC14H11Br2FO2S
Molecular Weight422.11 g/mol
Exact Mass419.88
IUPAC Name1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccc(C(F)(Br)Br)cc2)cc1
InChIInChI=1S/C14H11Br2FO2S/c1-10-2-6-12(7-3-10)20(18,19)13-8-4-11(5-9-13)14(15,16)17/h2-9H,1H3
InChIKeyIQVCEQDNKGWJDB-UHFFFAOYSA-N
XLogP4.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.11
LogP ≤ 54.70
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

p-Tolyl sulfoxide
CID 15680
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
1-Fluoro-4-((4-methylphenyl)sulphonyl)benzene
CID 74237
Bromomethyl P-tolyl sulfone
CID 232635
(E)-2,4-difluoro-1-(4-(phenylsulfonyl)styryl)benzene
CID 16739334
1-methyl-4-[(E)-2-phenylethenyl]sulfonylbenzene
CID 757561
4-Methanesulfonyl-biphenyl
CID 515119
1-Methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzene
CID 2743789
3-Methylphenyl phenyl sulfone
CID 221136
Sulfones
CID 12501714
4-(Methylsulfonyl)benzyl Bromide
CID 2733581

Frequently Asked Questions

What is the IUPAC name of 1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene (CID 122366633) is 1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)c2ccc(C(F)(Br)Br)cc2)cc1.
What is the InChIKey of 1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene?
The InChIKey is IQVCEQDNKGWJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2FO2S/c1-10-2-6-12(7-3-10)20(18,19)13-8-4-11(5-9-13)14(15,16)17/h2-9H,1H3.
What are the key properties of 1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene?
1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene has a molecular weight of 422.11 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 122366633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).