1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene

C30H28O5S4 — CID 174624614

IUPAC1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene
SMILESC=CCS(=O)(=O)c1ccc(SOSc2ccc(S(=O)(=O)CC=C)cc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H18O5S4.C12H10/c1-3-13-26(19,20)17-9-5-15(6-10-17)24-23-25-16-7-11-18(12-8-16)27(21,22)14-4-2;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3-12H,1-2,13-14H2;1-10H
InChIKeyGFHBZTSMINVCHE-UHFFFAOYSA-N
MW596.82 g/mol
LogP7.69
Rot. Bonds11

About 1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene

1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene (PubChem CID 174624614) has the molecular formula C30H28O5S4 and a molecular weight of 596.82 g/mol. Its IUPAC name is 1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene.

Molecular Properties

Compound Name1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene
PubChem CID174624614
Molecular FormulaC30H28O5S4
Molecular Weight596.82 g/mol
Exact Mass596.08
IUPAC Name1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene
SMILESC=CCS(=O)(=O)c1ccc(SOSc2ccc(S(=O)(=O)CC=C)cc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H18O5S4.C12H10/c1-3-13-26(19,20)17-9-5-15(6-10-17)24-23-25-16-7-11-18(12-8-16)27(21,22)14-4-2;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3-12H,1-2,13-14H2;1-10H
InChIKeyGFHBZTSMINVCHE-UHFFFAOYSA-N
XLogP7.69
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene?
The IUPAC name of 1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene (CID 174624614) is 1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene.
What is the SMILES notation for 1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene?
The canonical SMILES for 1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene is C=CCS(=O)(=O)c1ccc(SOSc2ccc(S(=O)(=O)CC=C)cc2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene?
The InChIKey is GFHBZTSMINVCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S4.C12H10/c1-3-13-26(19,20)17-9-5-15(6-10-17)24-23-25-16-7-11-18(12-8-16)27(21,22)14-4-2;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3-12H,1-2,13-14H2;1-10H.
What are the key properties of 1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene?
1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene has a molecular weight of 596.82 g/mol, XLogP of 7.69, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene is sourced from PubChem (CID 174624614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).