S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate

C26H18O4S3 — CID 143295324

IUPACS-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate
SMILESO=C(Sc1cccc(S(=O)(=O)c2cccc(SC(=O)c3ccccc3)c2)c1)c1ccccc1
InChIInChI=1S/C26H18O4S3/c27-25(19-9-3-1-4-10-19)31-21-13-7-15-23(17-21)33(29,30)24-16-8-14-22(18-24)32-26(28)20-11-5-2-6-12-20/h1-18H
InChIKeyMVRHYPDDHSQUNF-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.38
Rot. Bonds6

About S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate

S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate (PubChem CID 143295324) has the molecular formula C26H18O4S3 and a molecular weight of 490.63 g/mol. Its IUPAC name is S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate
PubChem CID143295324
Molecular FormulaC26H18O4S3
Molecular Weight490.63 g/mol
Exact Mass490.04
IUPAC NameS-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate
SMILESO=C(Sc1cccc(S(=O)(=O)c2cccc(SC(=O)c3ccccc3)c2)c1)c1ccccc1
InChIInChI=1S/C26H18O4S3/c27-25(19-9-3-1-4-10-19)31-21-13-7-15-23(17-21)33(29,30)24-16-8-14-22(18-24)32-26(28)20-11-5-2-6-12-20/h1-18H
InChIKeyMVRHYPDDHSQUNF-UHFFFAOYSA-N
XLogP6.38
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
CID 569413
[4-(benzenesulfonyl)phenyl]-phenylmethanone
CID 1040286
S-phenyl 3-nitrobenzenecarbothioate
CID 11219131
benzenesulfonylbenzene;oxalic acid
CID 67897674
S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate
CID 143295331
[2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate
CID 516784
3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid
CID 154157904
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
CID 87378552
CID 87378552
CID 174989035
CID 174989035
3-(benzenesulfonyl)-N-(3-hydroxyphenyl)benzamide
CID 171989498

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate?
The IUPAC name of S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate (CID 143295324) is S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate.
What is the SMILES notation for S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate?
The canonical SMILES for S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate is O=C(Sc1cccc(S(=O)(=O)c2cccc(SC(=O)c3ccccc3)c2)c1)c1ccccc1.
What is the InChIKey of S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate?
The InChIKey is MVRHYPDDHSQUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O4S3/c27-25(19-9-3-1-4-10-19)31-21-13-7-15-23(17-21)33(29,30)24-16-8-14-22(18-24)32-26(28)20-11-5-2-6-12-20/h1-18H.
What are the key properties of S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate?
S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate has a molecular weight of 490.63 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate is sourced from PubChem (CID 143295324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).