bis(triphenyl-λ4-sulfanyl) butanedioate

C40H34O4S2 — CID 66598639

IUPACbis(triphenyl-λ4-sulfanyl) butanedioate
SMILESO=C(CCC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H34O4S2/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/h1-30H,31-32H2
InChIKeyRBPOVLHQKFABHJ-UHFFFAOYSA-N
MW642.84 g/mol
LogP10.65
Rot. Bonds11

About bis(triphenyl-λ4-sulfanyl) butanedioate

bis(triphenyl-λ4-sulfanyl) butanedioate (PubChem CID 66598639) has the molecular formula C40H34O4S2 and a molecular weight of 642.84 g/mol. Its IUPAC name is bis(triphenyl-λ4-sulfanyl) butanedioate.

Molecular Properties

Compound Namebis(triphenyl-λ4-sulfanyl) butanedioate
PubChem CID66598639
Molecular FormulaC40H34O4S2
Molecular Weight642.84 g/mol
Exact Mass642.19
IUPAC Namebis(triphenyl-λ4-sulfanyl) butanedioate
SMILESO=C(CCC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H34O4S2/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/h1-30H,31-32H2
InChIKeyRBPOVLHQKFABHJ-UHFFFAOYSA-N
XLogP10.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(triphenyl-λ4-sulfanyl) butanedioate?
The IUPAC name of bis(triphenyl-λ4-sulfanyl) butanedioate (CID 66598639) is bis(triphenyl-λ4-sulfanyl) butanedioate.
What is the SMILES notation for bis(triphenyl-λ4-sulfanyl) butanedioate?
The canonical SMILES for bis(triphenyl-λ4-sulfanyl) butanedioate is O=C(CCC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(triphenyl-λ4-sulfanyl) butanedioate?
The InChIKey is RBPOVLHQKFABHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O4S2/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/h1-30H,31-32H2.
What are the key properties of bis(triphenyl-λ4-sulfanyl) butanedioate?
bis(triphenyl-λ4-sulfanyl) butanedioate has a molecular weight of 642.84 g/mol, XLogP of 10.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triphenyl-λ4-sulfanyl) butanedioate is sourced from PubChem (CID 66598639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).