phenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate

C23H16O5S — CID 4069869

IUPACphenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(S(=O)(=O)c2ccccc2)c2ccccc2c1O
InChIInChI=1S/C23H16O5S/c24-22-19-14-8-7-13-18(19)21(29(26,27)17-11-5-2-6-12-17)15-20(22)23(25)28-16-9-3-1-4-10-16/h1-15,24H
InChIKeyVSZGXZSYPHDPSY-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.60
Rot. Bonds4

About phenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate

phenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate (PubChem CID 4069869) has the molecular formula C23H16O5S and a molecular weight of 404.44 g/mol. Its IUPAC name is phenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namephenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate
PubChem CID4069869
Molecular FormulaC23H16O5S
Molecular Weight404.44 g/mol
Exact Mass404.07
IUPAC Namephenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(S(=O)(=O)c2ccccc2)c2ccccc2c1O
InChIInChI=1S/C23H16O5S/c24-22-19-14-8-7-13-18(19)21(29(26,27)17-11-5-2-6-12-17)15-20(22)23(25)28-16-9-3-1-4-10-16/h1-15,24H
InChIKeyVSZGXZSYPHDPSY-UHFFFAOYSA-N
XLogP4.60
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of phenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate (CID 4069869) is phenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for phenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for phenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate is O=C(Oc1ccccc1)c1cc(S(=O)(=O)c2ccccc2)c2ccccc2c1O.
What is the InChIKey of phenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate?
The InChIKey is VSZGXZSYPHDPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O5S/c24-22-19-14-8-7-13-18(19)21(29(26,27)17-11-5-2-6-12-17)15-20(22)23(25)28-16-9-3-1-4-10-16/h1-15,24H.
What are the key properties of phenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate?
phenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(benzenesulfonyl)-1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 4069869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).