1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene

C27H24O4S5 — CID 151712553

IUPAC1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene
SMILESO=S(=O)(SS(=O)(=O)c1cccc(SCc2ccccc2)c1SCCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O4S5/c28-35(29,24-15-8-3-9-16-24)34-36(30,31)26-18-10-17-25(33-21-23-13-6-2-7-14-23)27(26)32-20-19-22-11-4-1-5-12-22/h1-18H,19-21H2
InChIKeyRGWAYDJTJJHZHB-UHFFFAOYSA-N
MW572.82 g/mol
LogP7.12
Rot. Bonds11

About 1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene

1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene (PubChem CID 151712553) has the molecular formula C27H24O4S5 and a molecular weight of 572.82 g/mol. Its IUPAC name is 1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene
PubChem CID151712553
Molecular FormulaC27H24O4S5
Molecular Weight572.82 g/mol
Exact Mass572.03
IUPAC Name1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene
SMILESO=S(=O)(SS(=O)(=O)c1cccc(SCc2ccccc2)c1SCCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O4S5/c28-35(29,24-15-8-3-9-16-24)34-36(30,31)26-18-10-17-25(33-21-23-13-6-2-7-14-23)27(26)32-20-19-22-11-4-1-5-12-22/h1-18H,19-21H2
InChIKeyRGWAYDJTJJHZHB-UHFFFAOYSA-N
XLogP7.12
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.82
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 10249146
1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420
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CID 170222230
2-benzylsulfanyl-6-ethylbenzoic acid
CID 174351010
[2,3-bis(benzylsulfanyl)phenyl]boronic acid
CID 90046129
3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide
CID 8824193
[3-(benzenesulfonyl)-3-phenylpropyl]benzene
CID 174743657
2-(2-phenylethylsulfanyl)phenol
CID 10823369
4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one
CID 155718904
2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide
CID 144609504
1-methyl-2-(2-phenylethylsulfanyl)benzene
CID 59416597
3-benzylsulfanyl-2-methoxybenzaldehyde
CID 177043048

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene?
The IUPAC name of 1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene (CID 151712553) is 1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene.
What is the SMILES notation for 1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene?
The canonical SMILES for 1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene is O=S(=O)(SS(=O)(=O)c1cccc(SCc2ccccc2)c1SCCc1ccccc1)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene?
The InChIKey is RGWAYDJTJJHZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O4S5/c28-35(29,24-15-8-3-9-16-24)34-36(30,31)26-18-10-17-25(33-21-23-13-6-2-7-14-23)27(26)32-20-19-22-11-4-1-5-12-22/h1-18H,19-21H2.
What are the key properties of 1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene?
1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene has a molecular weight of 572.82 g/mol, XLogP of 7.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonylsulfanylsulfonyl)-3-benzylsulfanyl-2-(2-phenylethylsulfanyl)benzene is sourced from PubChem (CID 151712553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).