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

C13H8BrFOS — CID 55239717

IUPAC4-(3-bromophenyl)sulfanyl-3-fluorobenzaldehyde
SMILESO=Cc1ccc(Sc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C13H8BrFOS/c14-10-2-1-3-11(7-10)17-13-5-4-9(8-16)6-12(13)15/h1-8H
InChIKeyRALCBBZGGQQHCS-UHFFFAOYSA-N
MW311.18 g/mol
LogP4.55
Rot. Bonds3

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

4-(3-bromophenyl)sulfanyl-3-fluorobenzaldehyde (PubChem CID 55239717) has the molecular formula C13H8BrFOS and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfanyl-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfanyl-3-fluorobenzaldehyde
PubChem CID55239717
Molecular FormulaC13H8BrFOS
Molecular Weight311.18 g/mol
Exact Mass309.95
IUPAC Name4-(3-bromophenyl)sulfanyl-3-fluorobenzaldehyde
SMILESO=Cc1ccc(Sc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C13H8BrFOS/c14-10-2-1-3-11(7-10)17-13-5-4-9(8-16)6-12(13)15/h1-8H
InChIKeyRALCBBZGGQQHCS-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

Benzaldehyde, p-phenylthio-
CID 71023
Benzenecarbothioic acid, S-(4-bromophenyl) ester
CID 34164
4-Bromo-2-(methylsulfanyl)benzaldehyde
CID 59251276
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
4-Bromo-2-(propan-2-ylsulfanyl)benzaldehyde
CID 63803394
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)sulfanyl-3-fluorobenzaldehyde?
The IUPAC name of 4-(3-bromophenyl)sulfanyl-3-fluorobenzaldehyde (CID 55239717) is 4-(3-bromophenyl)sulfanyl-3-fluorobenzaldehyde.
What is the SMILES notation for 4-(3-bromophenyl)sulfanyl-3-fluorobenzaldehyde?
The canonical SMILES for 4-(3-bromophenyl)sulfanyl-3-fluorobenzaldehyde is O=Cc1ccc(Sc2cccc(Br)c2)c(F)c1.
What is the InChIKey of 4-(3-bromophenyl)sulfanyl-3-fluorobenzaldehyde?
The InChIKey is RALCBBZGGQQHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFOS/c14-10-2-1-3-11(7-10)17-13-5-4-9(8-16)6-12(13)15/h1-8H.
What are the key properties of 4-(3-bromophenyl)sulfanyl-3-fluorobenzaldehyde?
4-(3-bromophenyl)sulfanyl-3-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 4-(3-bromophenyl)sulfanyl-3-fluorobenzaldehyde is sourced from PubChem (CID 55239717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).