phenyl (4-chlorophenyl)sulfanylformate

C13H9ClO2S — CID 24799238

IUPACphenyl (4-chlorophenyl)sulfanylformate
SMILESO=C(Oc1ccccc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C13H9ClO2S/c14-10-6-8-12(9-7-10)17-13(15)16-11-4-2-1-3-5-11/h1-9H
InChIKeyPAPUHCCTYJUJFZ-UHFFFAOYSA-N
MW264.73 g/mol
LogP4.63
Rot. Bonds2

About phenyl (4-chlorophenyl)sulfanylformate

phenyl (4-chlorophenyl)sulfanylformate (PubChem CID 24799238) has the molecular formula C13H9ClO2S and a molecular weight of 264.73 g/mol. Its IUPAC name is phenyl (4-chlorophenyl)sulfanylformate.

Molecular Properties

Compound Namephenyl (4-chlorophenyl)sulfanylformate
PubChem CID24799238
Molecular FormulaC13H9ClO2S
Molecular Weight264.73 g/mol
Exact Mass264.00
IUPAC Namephenyl (4-chlorophenyl)sulfanylformate
SMILESO=C(Oc1ccccc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C13H9ClO2S/c14-10-6-8-12(9-7-10)17-13(15)16-11-4-2-1-3-5-11/h1-9H
InChIKeyPAPUHCCTYJUJFZ-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (4-chlorophenyl)sulfanylformate?
The IUPAC name of phenyl (4-chlorophenyl)sulfanylformate (CID 24799238) is phenyl (4-chlorophenyl)sulfanylformate.
What is the SMILES notation for phenyl (4-chlorophenyl)sulfanylformate?
The canonical SMILES for phenyl (4-chlorophenyl)sulfanylformate is O=C(Oc1ccccc1)Sc1ccc(Cl)cc1.
What is the InChIKey of phenyl (4-chlorophenyl)sulfanylformate?
The InChIKey is PAPUHCCTYJUJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO2S/c14-10-6-8-12(9-7-10)17-13(15)16-11-4-2-1-3-5-11/h1-9H.
What are the key properties of phenyl (4-chlorophenyl)sulfanylformate?
phenyl (4-chlorophenyl)sulfanylformate has a molecular weight of 264.73 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (4-chlorophenyl)sulfanylformate is sourced from PubChem (CID 24799238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).