bis(triphenyl-λ4-sulfanyl) hexanedioate

C42H38O4S2 — CID 66599196

IUPACbis(triphenyl-λ4-sulfanyl) hexanedioate
SMILESO=C(CCCCC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H38O4S2/c43-41(45-47(35-21-7-1-8-22-35,36-23-9-2-10-24-36)37-25-11-3-12-26-37)33-19-20-34-42(44)46-48(38-27-13-4-14-28-38,39-29-15-5-16-30-39)40-31-17-6-18-32-40/h1-18,21-32H,19-20,33-34H2
InChIKeyXJPRHZBNQNTIJU-UHFFFAOYSA-N
MW670.90 g/mol
LogP11.43
Rot. Bonds13

About bis(triphenyl-λ4-sulfanyl) hexanedioate

bis(triphenyl-λ4-sulfanyl) hexanedioate (PubChem CID 66599196) has the molecular formula C42H38O4S2 and a molecular weight of 670.90 g/mol. Its IUPAC name is bis(triphenyl-λ4-sulfanyl) hexanedioate.

Molecular Properties

Compound Namebis(triphenyl-λ4-sulfanyl) hexanedioate
PubChem CID66599196
Molecular FormulaC42H38O4S2
Molecular Weight670.90 g/mol
Exact Mass670.22
IUPAC Namebis(triphenyl-λ4-sulfanyl) hexanedioate
SMILESO=C(CCCCC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H38O4S2/c43-41(45-47(35-21-7-1-8-22-35,36-23-9-2-10-24-36)37-25-11-3-12-26-37)33-19-20-34-42(44)46-48(38-27-13-4-14-28-38,39-29-15-5-16-30-39)40-31-17-6-18-32-40/h1-18,21-32H,19-20,33-34H2
InChIKeyXJPRHZBNQNTIJU-UHFFFAOYSA-N
XLogP11.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(triphenyl-λ4-sulfanyl) hexanedioate?
The IUPAC name of bis(triphenyl-λ4-sulfanyl) hexanedioate (CID 66599196) is bis(triphenyl-λ4-sulfanyl) hexanedioate.
What is the SMILES notation for bis(triphenyl-λ4-sulfanyl) hexanedioate?
The canonical SMILES for bis(triphenyl-λ4-sulfanyl) hexanedioate is O=C(CCCCC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(triphenyl-λ4-sulfanyl) hexanedioate?
The InChIKey is XJPRHZBNQNTIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38O4S2/c43-41(45-47(35-21-7-1-8-22-35,36-23-9-2-10-24-36)37-25-11-3-12-26-37)33-19-20-34-42(44)46-48(38-27-13-4-14-28-38,39-29-15-5-16-30-39)40-31-17-6-18-32-40/h1-18,21-32H,19-20,33-34H2.
What are the key properties of bis(triphenyl-λ4-sulfanyl) hexanedioate?
bis(triphenyl-λ4-sulfanyl) hexanedioate has a molecular weight of 670.90 g/mol, XLogP of 11.43, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triphenyl-λ4-sulfanyl) hexanedioate is sourced from PubChem (CID 66599196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).