2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde

C13H7ClF2OS — CID 63804079

IUPAC2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde
SMILESO=Cc1c(Cl)cccc1Sc1cc(F)ccc1F
InChIInChI=1S/C13H7ClF2OS/c14-10-2-1-3-12(9(10)7-17)18-13-6-8(15)4-5-11(13)16/h1-7H
InChIKeyHCCUBFVIRWNNBS-UHFFFAOYSA-N
MW284.71 g/mol
LogP4.58
Rot. Bonds3

About 2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde

2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde (PubChem CID 63804079) has the molecular formula C13H7ClF2OS and a molecular weight of 284.71 g/mol. Its IUPAC name is 2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde
PubChem CID63804079
Molecular FormulaC13H7ClF2OS
Molecular Weight284.71 g/mol
Exact Mass283.99
IUPAC Name2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde
SMILESO=Cc1c(Cl)cccc1Sc1cc(F)ccc1F
InChIInChI=1S/C13H7ClF2OS/c14-10-2-1-3-12(9(10)7-17)18-13-6-8(15)4-5-11(13)16/h1-7H
InChIKeyHCCUBFVIRWNNBS-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 54.58
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 2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde?
The IUPAC name of 2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde (CID 63804079) is 2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde.
What is the SMILES notation for 2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde?
The canonical SMILES for 2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde is O=Cc1c(Cl)cccc1Sc1cc(F)ccc1F.
What is the InChIKey of 2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde?
The InChIKey is HCCUBFVIRWNNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2OS/c14-10-2-1-3-12(9(10)7-17)18-13-6-8(15)4-5-11(13)16/h1-7H.
What are the key properties of 2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde?
2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde has a molecular weight of 284.71 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,5-difluorophenyl)sulfanylbenzaldehyde is sourced from PubChem (CID 63804079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).