4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde

C13H7BrF2OS — CID 55239331

IUPAC4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde
SMILESO=Cc1ccc(Br)cc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C13H7BrF2OS/c14-9-2-1-8(7-17)13(5-9)18-10-3-4-11(15)12(16)6-10/h1-7H
InChIKeyUACDEAVUFJMQQU-UHFFFAOYSA-N
MW329.17 g/mol
LogP4.69
Rot. Bonds3

About 4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde

4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde (PubChem CID 55239331) has the molecular formula C13H7BrF2OS and a molecular weight of 329.17 g/mol. Its IUPAC name is 4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde
PubChem CID55239331
Molecular FormulaC13H7BrF2OS
Molecular Weight329.17 g/mol
Exact Mass327.94
IUPAC Name4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde
SMILESO=Cc1ccc(Br)cc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C13H7BrF2OS/c14-9-2-1-8(7-17)13(5-9)18-10-3-4-11(15)12(16)6-10/h1-7H
InChIKeyUACDEAVUFJMQQU-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde?
The IUPAC name of 4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde (CID 55239331) is 4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde.
What is the SMILES notation for 4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde?
The canonical SMILES for 4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde is O=Cc1ccc(Br)cc1Sc1ccc(F)c(F)c1.
What is the InChIKey of 4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde?
The InChIKey is UACDEAVUFJMQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2OS/c14-9-2-1-8(7-17)13(5-9)18-10-3-4-11(15)12(16)6-10/h1-7H.
What are the key properties of 4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde?
4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde has a molecular weight of 329.17 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde is sourced from PubChem (CID 55239331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).