bis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate

C40H32O4S2 — CID 66598670

IUPACbis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32O4S2/c41-39(43-45(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)31-32-40(42)44-46(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-32H/b32-31+
InChIKeyZAVOOBFIJAFHND-QNEJGDQOSA-N
MW640.83 g/mol
LogP10.42
Rot. Bonds10

About bis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate

bis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate (PubChem CID 66598670) has the molecular formula C40H32O4S2 and a molecular weight of 640.83 g/mol. Its IUPAC name is bis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate
PubChem CID66598670
Molecular FormulaC40H32O4S2
Molecular Weight640.83 g/mol
Exact Mass640.17
IUPAC Namebis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32O4S2/c41-39(43-45(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)31-32-40(42)44-46(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-32H/b32-31+
InChIKeyZAVOOBFIJAFHND-QNEJGDQOSA-N
XLogP10.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate?
The IUPAC name of bis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate (CID 66598670) is bis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate?
The canonical SMILES for bis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate?
The InChIKey is ZAVOOBFIJAFHND-QNEJGDQOSA-N. The full InChI is InChI=1S/C40H32O4S2/c41-39(43-45(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)31-32-40(42)44-46(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-32H/b32-31+.
What are the key properties of bis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate?
bis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate has a molecular weight of 640.83 g/mol, XLogP of 10.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triphenyl-λ4-sulfanyl) (E)-but-2-enedioate is sourced from PubChem (CID 66598670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).