1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate

C30H30O4S — CID 140884338

IUPAC1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30O4S/c31-28(33-30-19-22-16-23(20-30)18-24(17-22)21-30)29(32)34-35(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,22-24H,16-21H2
InChIKeyNNWBEPFSYHZFGB-UHFFFAOYSA-N
MW486.63 g/mol
LogP6.94
Rot. Bonds5

About 1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate

1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate (PubChem CID 140884338) has the molecular formula C30H30O4S and a molecular weight of 486.63 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate.

Molecular Properties

Compound Name1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate
PubChem CID140884338
Molecular FormulaC30H30O4S
Molecular Weight486.63 g/mol
Exact Mass486.19
IUPAC Name1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30O4S/c31-28(33-30-19-22-16-23(20-30)18-24(17-22)21-30)29(32)34-35(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,22-24H,16-21H2
InChIKeyNNWBEPFSYHZFGB-UHFFFAOYSA-N
XLogP6.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate?
The IUPAC name of 1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate (CID 140884338) is 1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate.
What is the SMILES notation for 1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate?
The canonical SMILES for 1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate is O=C(OC12CC3CC(CC(C3)C1)C2)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate?
The InChIKey is NNWBEPFSYHZFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O4S/c31-28(33-30-19-22-16-23(20-30)18-24(17-22)21-30)29(32)34-35(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,22-24H,16-21H2.
What are the key properties of 1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate?
1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate has a molecular weight of 486.63 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-adamantyl) 2-O-(triphenyl-λ4-sulfanyl) oxalate is sourced from PubChem (CID 140884338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).