4-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde

C13H7BrF2OS — CID 63801691

IUPAC4-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(Sc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C13H7BrF2OS/c14-9-1-3-10(4-2-9)18-13-11(15)5-8(7-17)6-12(13)16/h1-7H
InChIKeyPAISPMHABMBQRX-UHFFFAOYSA-N
MW329.17 g/mol
LogP4.69
Rot. Bonds3

About 4-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde

4-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde (PubChem CID 63801691) has the molecular formula C13H7BrF2OS and a molecular weight of 329.17 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde
PubChem CID63801691
Molecular FormulaC13H7BrF2OS
Molecular Weight329.17 g/mol
Exact Mass327.94
IUPAC Name4-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(Sc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C13H7BrF2OS/c14-9-1-3-10(4-2-9)18-13-11(15)5-8(7-17)6-12(13)16/h1-7H
InChIKeyPAISPMHABMBQRX-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-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde (CID 63801691) is 4-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde is O=Cc1cc(F)c(Sc2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde?
The InChIKey is PAISPMHABMBQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2OS/c14-9-1-3-10(4-2-9)18-13-11(15)5-8(7-17)6-12(13)16/h1-7H.
What are the key properties of 4-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde?
4-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde 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-(4-bromophenyl)sulfanyl-3,5-difluorobenzaldehyde is sourced from PubChem (CID 63801691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).