1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene

C22H14Cl2O6S2 — CID 59330951

IUPAC1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene
SMILESO=S(=O)(c1ccc(Oc2cccc3cccc(SOOO)c23)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H14Cl2O6S2/c23-15-7-12-18(24)21(13-15)32(26,27)17-10-8-16(9-11-17)28-19-5-1-3-14-4-2-6-20(22(14)19)31-30-29-25/h1-13,25H
InChIKeyIPDOQILVUBGNFK-UHFFFAOYSA-N
MW509.39 g/mol
LogP7.20
Rot. Bonds7

About 1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene

1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene (PubChem CID 59330951) has the molecular formula C22H14Cl2O6S2 and a molecular weight of 509.39 g/mol. Its IUPAC name is 1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene.

Molecular Properties

Compound Name1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene
PubChem CID59330951
Molecular FormulaC22H14Cl2O6S2
Molecular Weight509.39 g/mol
Exact Mass507.96
IUPAC Name1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene
SMILESO=S(=O)(c1ccc(Oc2cccc3cccc(SOOO)c23)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H14Cl2O6S2/c23-15-7-12-18(24)21(13-15)32(26,27)17-10-8-16(9-11-17)28-19-5-1-3-14-4-2-6-20(22(14)19)31-30-29-25/h1-13,25H
InChIKeyIPDOQILVUBGNFK-UHFFFAOYSA-N
XLogP7.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene?
The IUPAC name of 1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene (CID 59330951) is 1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene.
What is the SMILES notation for 1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene?
The canonical SMILES for 1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene is O=S(=O)(c1ccc(Oc2cccc3cccc(SOOO)c23)cc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene?
The InChIKey is IPDOQILVUBGNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2O6S2/c23-15-7-12-18(24)21(13-15)32(26,27)17-10-8-16(9-11-17)28-19-5-1-3-14-4-2-6-20(22(14)19)31-30-29-25/h1-13,25H.
What are the key properties of 1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene?
1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene has a molecular weight of 509.39 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene is sourced from PubChem (CID 59330951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).