phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate

C23H15ClO3S — CID 5068340

IUPACphenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(Sc2ccc(Cl)cc2)c2ccccc2c1O
InChIInChI=1S/C23H15ClO3S/c24-15-10-12-17(13-11-15)28-21-14-20(22(25)19-9-5-4-8-18(19)21)23(26)27-16-6-2-1-3-7-16/h1-14,25H
InChIKeyWHUYXGYBBDXGJC-UHFFFAOYSA-N
MW406.89 g/mol
LogP6.57
Rot. Bonds4

About phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate

phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate (PubChem CID 5068340) has the molecular formula C23H15ClO3S and a molecular weight of 406.89 g/mol. Its IUPAC name is phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namephenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate
PubChem CID5068340
Molecular FormulaC23H15ClO3S
Molecular Weight406.89 g/mol
Exact Mass406.04
IUPAC Namephenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(Sc2ccc(Cl)cc2)c2ccccc2c1O
InChIInChI=1S/C23H15ClO3S/c24-15-10-12-17(13-11-15)28-21-14-20(22(25)19-9-5-4-8-18(19)21)23(26)27-16-6-2-1-3-7-16/h1-14,25H
InChIKeyWHUYXGYBBDXGJC-UHFFFAOYSA-N
XLogP6.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate (CID 5068340) is phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate is O=C(Oc1ccccc1)c1cc(Sc2ccc(Cl)cc2)c2ccccc2c1O.
What is the InChIKey of phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate?
The InChIKey is WHUYXGYBBDXGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClO3S/c24-15-10-12-17(13-11-15)28-21-14-20(22(25)19-9-5-4-8-18(19)21)23(26)27-16-6-2-1-3-7-16/h1-14,25H.
What are the key properties of phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate?
phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate has a molecular weight of 406.89 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 5068340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).