3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol

C24H18O4S3 — CID 170780586

IUPAC3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol
SMILESO=S(=O)(c1ccc(Oc2cccc(S)c2)cc1)c1ccc(Oc2cccc(S)c2)cc1
InChIInChI=1S/C24H18O4S3/c25-31(26,23-11-7-17(8-12-23)27-19-3-1-5-21(29)15-19)24-13-9-18(10-14-24)28-20-4-2-6-22(30)16-20/h1-16,29-30H
InChIKeyLDLXETYOOPKFRL-UHFFFAOYSA-N
MW466.61 g/mol
LogP6.68
Rot. Bonds6

About 3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol

3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol (PubChem CID 170780586) has the molecular formula C24H18O4S3 and a molecular weight of 466.61 g/mol. Its IUPAC name is 3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol.

Molecular Properties

Compound Name3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol
PubChem CID170780586
Molecular FormulaC24H18O4S3
Molecular Weight466.61 g/mol
Exact Mass466.04
IUPAC Name3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol
SMILESO=S(=O)(c1ccc(Oc2cccc(S)c2)cc1)c1ccc(Oc2cccc(S)c2)cc1
InChIInChI=1S/C24H18O4S3/c25-31(26,23-11-7-17(8-12-23)27-19-3-1-5-21(29)15-19)24-13-9-18(10-14-24)28-20-4-2-6-22(30)16-20/h1-16,29-30H
InChIKeyLDLXETYOOPKFRL-UHFFFAOYSA-N
XLogP6.68
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol
CID 170780606
3-(3-methylsulfonylphenoxy)benzenethiol
CID 155585061
1-bromo-3-[4-[4-(4-bromophenoxy)phenyl]sulfonylphenoxy]benzene
CID 20520967
1-methyl-3-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 786799
1-[4-[4-(3-bromophenoxy)phenyl]sulfonylphenoxy]-3-[4-[4-[4-[4-[4-(4-bromophenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene
CID 20521001
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
[4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate
CID 22336466
1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene
CID 20521209
[3-[4-[4-(3-benzoylphenoxy)phenyl]sulfonylphenoxy]phenyl]-phenylmethanone
CID 175364339
4-[3-(benzenesulfonyl)phenoxy]aniline
CID 175222333
1-(4-fluorophenyl)sulfonyl-4-phenoxybenzene
CID 853558
4-(4-hydroxyphenoxy)phenol;4-(4-hydroxyphenyl)sulfonylphenol
CID 161283209

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol?
The IUPAC name of 3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol (CID 170780586) is 3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol.
What is the SMILES notation for 3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol?
The canonical SMILES for 3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol is O=S(=O)(c1ccc(Oc2cccc(S)c2)cc1)c1ccc(Oc2cccc(S)c2)cc1.
What is the InChIKey of 3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol?
The InChIKey is LDLXETYOOPKFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O4S3/c25-31(26,23-11-7-17(8-12-23)27-19-3-1-5-21(29)15-19)24-13-9-18(10-14-24)28-20-4-2-6-22(30)16-20/h1-16,29-30H.
What are the key properties of 3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol?
3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol has a molecular weight of 466.61 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol is sourced from PubChem (CID 170780586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).