2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

C29H28F2O6S2 — CID 141155061

IUPAC2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C(OC12CC3CC(C1)OC(C3)C2)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28F2O6S2/c30-29(31,27(32)36-28-18-21-16-22(19-28)35-23(17-21)20-28)39(33,34)37-38(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,21-23H,16-20H2
InChIKeyOHNKGZRKOVCDHQ-UHFFFAOYSA-N
MW574.67 g/mol
LogP6.47
Rot. Bonds8

About 2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (PubChem CID 141155061) has the molecular formula C29H28F2O6S2 and a molecular weight of 574.67 g/mol. Its IUPAC name is 2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.

Molecular Properties

Compound Name2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
PubChem CID141155061
Molecular FormulaC29H28F2O6S2
Molecular Weight574.67 g/mol
Exact Mass574.13
IUPAC Name2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C(OC12CC3CC(C1)OC(C3)C2)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28F2O6S2/c30-29(31,27(32)36-28-18-21-16-22(19-28)35-23(17-21)20-28)39(33,34)37-38(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,21-23H,16-20H2
InChIKeyOHNKGZRKOVCDHQ-UHFFFAOYSA-N
XLogP6.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The IUPAC name of 2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (CID 141155061) is 2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.
What is the SMILES notation for 2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The canonical SMILES for 2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is O=C(OC12CC3CC(C1)OC(C3)C2)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The InChIKey is OHNKGZRKOVCDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2O6S2/c30-29(31,27(32)36-28-18-21-16-22(19-28)35-23(17-21)20-28)39(33,34)37-38(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,21-23H,16-20H2.
What are the key properties of 2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate has a molecular weight of 574.67 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxatricyclo[3.3.1.13,7]decan-5-yl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is sourced from PubChem (CID 141155061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).