5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde

C13H10Cl2O3S — CID 30032121

IUPAC5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(SCCO)c(Cl)c2Cl)o1
InChIInChI=1S/C13H10Cl2O3S/c14-12-9(10-3-1-8(7-17)18-10)2-4-11(13(12)15)19-6-5-16/h1-4,7,16H,5-6H2
InChIKeyTWOFEXAKJCJFIC-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.15
Rot. Bonds5

About 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde

5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde (PubChem CID 30032121) has the molecular formula C13H10Cl2O3S and a molecular weight of 317.19 g/mol. Its IUPAC name is 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde
PubChem CID30032121
Molecular FormulaC13H10Cl2O3S
Molecular Weight317.19 g/mol
Exact Mass315.97
IUPAC Name5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(SCCO)c(Cl)c2Cl)o1
InChIInChI=1S/C13H10Cl2O3S/c14-12-9(10-3-1-8(7-17)18-10)2-4-11(13(12)15)19-6-5-16/h1-4,7,16H,5-6H2
InChIKeyTWOFEXAKJCJFIC-UHFFFAOYSA-N
XLogP4.15
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde (CID 30032121) is 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde is O=Cc1ccc(-c2ccc(SCCO)c(Cl)c2Cl)o1.
What is the InChIKey of 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde?
The InChIKey is TWOFEXAKJCJFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O3S/c14-12-9(10-3-1-8(7-17)18-10)2-4-11(13(12)15)19-6-5-16/h1-4,7,16H,5-6H2.
What are the key properties of 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde?
5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde has a molecular weight of 317.19 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 30032121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).