1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene

C32H32Br4O4S4 — CID 162134490

IUPAC1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
SMILESBrc1cccc(SCCCCSc2cccc(Br)c2)c1.O=S(=O)(CCCCS(=O)(=O)c1cccc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C16H16Br2O4S2.C16H16Br2S2/c17-13-5-3-7-15(11-13)23(19,20)9-1-2-10-24(21,22)16-8-4-6-14(18)12-16;17-13-5-3-7-15(11-13)19-9-1-2-10-20-16-8-4-6-14(18)12-16/h3-8,11-12H,1-2,9-10H2;3-8,11-12H,1-2,9-10H2
InChIKeyZJBZUCGJCVHECA-UHFFFAOYSA-N
MW928.49 g/mol
LogP11.12
Rot. Bonds14

About 1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene

1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene (PubChem CID 162134490) has the molecular formula C32H32Br4O4S4 and a molecular weight of 928.49 g/mol. Its IUPAC name is 1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
PubChem CID162134490
Molecular FormulaC32H32Br4O4S4
Molecular Weight928.49 g/mol
Exact Mass923.79
IUPAC Name1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
SMILESBrc1cccc(SCCCCSc2cccc(Br)c2)c1.O=S(=O)(CCCCS(=O)(=O)c1cccc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C16H16Br2O4S2.C16H16Br2S2/c17-13-5-3-7-15(11-13)23(19,20)9-1-2-10-24(21,22)16-8-4-6-14(18)12-16;17-13-5-3-7-15(11-13)19-9-1-2-10-20-16-8-4-6-14(18)12-16/h3-8,11-12H,1-2,9-10H2;3-8,11-12H,1-2,9-10H2
InChIKeyZJBZUCGJCVHECA-UHFFFAOYSA-N
XLogP11.12
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.49
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene?
The IUPAC name of 1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene (CID 162134490) is 1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene.
What is the SMILES notation for 1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene?
The canonical SMILES for 1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene is Brc1cccc(SCCCCSc2cccc(Br)c2)c1.O=S(=O)(CCCCS(=O)(=O)c1cccc(Br)c1)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene?
The InChIKey is ZJBZUCGJCVHECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O4S2.C16H16Br2S2/c17-13-5-3-7-15(11-13)23(19,20)9-1-2-10-24(21,22)16-8-4-6-14(18)12-16;17-13-5-3-7-15(11-13)19-9-1-2-10-20-16-8-4-6-14(18)12-16/h3-8,11-12H,1-2,9-10H2;3-8,11-12H,1-2,9-10H2.
What are the key properties of 1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene?
1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene has a molecular weight of 928.49 g/mol, XLogP of 11.12, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene is sourced from PubChem (CID 162134490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).