1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate

C31H32F2O5S2 — CID 87246912

IUPAC1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)OS(=O)(=O)C(F)(F)S(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32F2O5S2/c32-31(33,40(35,36)38-29(34)37-22-30-19-23-16-24(20-30)18-25(17-23)21-30)39(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,23-25H,16-22H2
InChIKeyUENLUOFDZZMECL-UHFFFAOYSA-N
MW586.72 g/mol
LogP8.22
Rot. Bonds8

About 1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate

1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate (PubChem CID 87246912) has the molecular formula C31H32F2O5S2 and a molecular weight of 586.72 g/mol. Its IUPAC name is 1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate.

Molecular Properties

Compound Name1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate
PubChem CID87246912
Molecular FormulaC31H32F2O5S2
Molecular Weight586.72 g/mol
Exact Mass586.17
IUPAC Name1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)OS(=O)(=O)C(F)(F)S(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32F2O5S2/c32-31(33,40(35,36)38-29(34)37-22-30-19-23-16-24(20-30)18-25(17-23)21-30)39(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,23-25H,16-22H2
InChIKeyUENLUOFDZZMECL-UHFFFAOYSA-N
XLogP8.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate?
The IUPAC name of 1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate (CID 87246912) is 1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate.
What is the SMILES notation for 1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate?
The canonical SMILES for 1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate is O=C(OCC12CC3CC(CC(C3)C1)C2)OS(=O)(=O)C(F)(F)S(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate?
The InChIKey is UENLUOFDZZMECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2O5S2/c32-31(33,40(35,36)38-29(34)37-22-30-19-23-16-24(20-30)18-25(17-23)21-30)39(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,23-25H,16-22H2.
What are the key properties of 1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate?
1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate has a molecular weight of 586.72 g/mol, XLogP of 8.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethoxycarbonyl difluoro-(triphenyl-λ4-sulfanyl)methanesulfonate is sourced from PubChem (CID 87246912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).