1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene

C14H11Br2FO2S — CID 141073654

IUPAC1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene
SMILESCc1ccc(S(=O)(=O)Cc2c(F)cccc2Br)c(Br)c1
InChIInChI=1S/C14H11Br2FO2S/c1-9-5-6-14(12(16)7-9)20(18,19)8-10-11(15)3-2-4-13(10)17/h2-7H,8H2,1H3
InChIKeyNNISFTQGAXSJFC-UHFFFAOYSA-N
MW422.11 g/mol
LogP4.63
Rot. Bonds3

About 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene

1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene (PubChem CID 141073654) has the molecular formula C14H11Br2FO2S and a molecular weight of 422.11 g/mol. Its IUPAC name is 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene
PubChem CID141073654
Molecular FormulaC14H11Br2FO2S
Molecular Weight422.11 g/mol
Exact Mass419.88
IUPAC Name1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene
SMILESCc1ccc(S(=O)(=O)Cc2c(F)cccc2Br)c(Br)c1
InChIInChI=1S/C14H11Br2FO2S/c1-9-5-6-14(12(16)7-9)20(18,19)8-10-11(15)3-2-4-13(10)17/h2-7H,8H2,1H3
InChIKeyNNISFTQGAXSJFC-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene?
The IUPAC name of 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene (CID 141073654) is 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene.
What is the SMILES notation for 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene?
The canonical SMILES for 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene is Cc1ccc(S(=O)(=O)Cc2c(F)cccc2Br)c(Br)c1.
What is the InChIKey of 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene?
The InChIKey is NNISFTQGAXSJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2FO2S/c1-9-5-6-14(12(16)7-9)20(18,19)8-10-11(15)3-2-4-13(10)17/h2-7H,8H2,1H3.
What are the key properties of 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene?
1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene has a molecular weight of 422.11 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-fluorobenzene is sourced from PubChem (CID 141073654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).