2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol

C19H18O4S — CID 44562692

IUPAC2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol
SMILESCCCc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIInChI=1S/C19H18O4S/c1-2-5-13-8-10-14(11-9-13)24(22,23)18-12-17(20)15-6-3-4-7-16(15)19(18)21/h3-4,6-12,20-21H,2,5H2,1H3
InChIKeyBCECDLBGKYFWCS-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.04
Rot. Bonds4

About 2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol

2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol (PubChem CID 44562692) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol.

Molecular Properties

Compound Name2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol
PubChem CID44562692
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol
SMILESCCCc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIInChI=1S/C19H18O4S/c1-2-5-13-8-10-14(11-9-13)24(22,23)18-12-17(20)15-6-3-4-7-16(15)19(18)21/h3-4,6-12,20-21H,2,5H2,1H3
InChIKeyBCECDLBGKYFWCS-UHFFFAOYSA-N
XLogP4.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol?
The IUPAC name of 2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol (CID 44562692) is 2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol.
What is the SMILES notation for 2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol?
The canonical SMILES for 2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol is CCCc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1.
What is the InChIKey of 2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol?
The InChIKey is BCECDLBGKYFWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c1-2-5-13-8-10-14(11-9-13)24(22,23)18-12-17(20)15-6-3-4-7-16(15)19(18)21/h3-4,6-12,20-21H,2,5H2,1H3.
What are the key properties of 2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol?
2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol has a molecular weight of 342.42 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol is sourced from PubChem (CID 44562692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).