3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde

C14H10F2O2S — CID 63802183

IUPAC3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde
SMILESCOc1cccc(Sc2c(F)cc(C=O)cc2F)c1
InChIInChI=1S/C14H10F2O2S/c1-18-10-3-2-4-11(7-10)19-14-12(15)5-9(8-17)6-13(14)16/h2-8H,1H3
InChIKeyYXKSCTNMLWBMTP-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.94
Rot. Bonds4

About 3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde

3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde (PubChem CID 63802183) has the molecular formula C14H10F2O2S and a molecular weight of 280.30 g/mol. Its IUPAC name is 3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde
PubChem CID63802183
Molecular FormulaC14H10F2O2S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde
SMILESCOc1cccc(Sc2c(F)cc(C=O)cc2F)c1
InChIInChI=1S/C14H10F2O2S/c1-18-10-3-2-4-11(7-10)19-14-12(15)5-9(8-17)6-13(14)16/h2-8H,1H3
InChIKeyYXKSCTNMLWBMTP-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde?
The IUPAC name of 3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde (CID 63802183) is 3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde?
The canonical SMILES for 3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde is COc1cccc(Sc2c(F)cc(C=O)cc2F)c1.
What is the InChIKey of 3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde?
The InChIKey is YXKSCTNMLWBMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O2S/c1-18-10-3-2-4-11(7-10)19-14-12(15)5-9(8-17)6-13(14)16/h2-8H,1H3.
What are the key properties of 3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde?
3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde has a molecular weight of 280.30 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde is sourced from PubChem (CID 63802183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).