3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde

C13H8BrFOS — CID 106533617

IUPAC3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)cc(Sc2ccc(Br)cc2)c1
InChIInChI=1S/C13H8BrFOS/c14-10-1-3-12(4-2-10)17-13-6-9(8-16)5-11(15)7-13/h1-8H
InChIKeyAPCBQBUHXVBNMH-UHFFFAOYSA-N
MW311.18 g/mol
LogP4.55
Rot. Bonds3

About 3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde

3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde (PubChem CID 106533617) has the molecular formula C13H8BrFOS and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde
PubChem CID106533617
Molecular FormulaC13H8BrFOS
Molecular Weight311.18 g/mol
Exact Mass309.95
IUPAC Name3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)cc(Sc2ccc(Br)cc2)c1
InChIInChI=1S/C13H8BrFOS/c14-10-1-3-12(4-2-10)17-13-6-9(8-16)5-11(15)7-13/h1-8H
InChIKeyAPCBQBUHXVBNMH-UHFFFAOYSA-N
XLogP4.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzenecarbothioic acid, S-(4-bromophenyl) ester
CID 34164
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one
CID 24962558
2-(4-Fluorophenylthio)benzaldehyde
CID 63802010
5-Fluoro-2-(phenylthio)benzaldehyde
CID 63803867
2-[(2-Fluorophenyl)sulfanyl]benzaldehyde
CID 818029
1-(4-Bromophenyl)-3-[(4-fluorophenyl)sulfanyl]-1-propanone
CID 4230454
3-[(4-Bromophenyl)sulfanyl]-1-(4-fluorophenyl)-1-propanone
CID 5005182
2-Bromo-5-(methylsulfanyl)benzaldehyde
CID 131445684
4-Bromo-5-(4-fluorophenyl)thiophene-2-carbaldehyde
CID 101061664
1-(3-Bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one
CID 134958563
2-(3-Bromophenyl)sulfanyl-2-fluoro-1-phenylethanone
CID 162404382
S-phenyl 4-bromobenzothioate
CID 4507864

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde (CID 106533617) is 3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde is O=Cc1cc(F)cc(Sc2ccc(Br)cc2)c1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde?
The InChIKey is APCBQBUHXVBNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFOS/c14-10-1-3-12(4-2-10)17-13-6-9(8-16)5-11(15)7-13/h1-8H.
What are the key properties of 3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde?
3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde has a molecular weight of 311.18 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-5-fluorobenzaldehyde is sourced from PubChem (CID 106533617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).