2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde

C29H34F2O6S2 — CID 87614172

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=CC(c1ccc2ccccc2c1)[S+]1CCCC1
InChIInChI=1S/C16H17OS.C13H18F2O5S/c17-12-16(18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h1-2,5-8,11-12,16H,3-4,9-10H2;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyJJDHJMJKUWKPCO-UHFFFAOYSA-M
MW580.72 g/mol
LogP5.38
Rot. Bonds7

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde (PubChem CID 87614172) has the molecular formula C29H34F2O6S2 and a molecular weight of 580.72 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde
PubChem CID87614172
Molecular FormulaC29H34F2O6S2
Molecular Weight580.72 g/mol
Exact Mass580.18
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=CC(c1ccc2ccccc2c1)[S+]1CCCC1
InChIInChI=1S/C16H17OS.C13H18F2O5S/c17-12-16(18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h1-2,5-8,11-12,16H,3-4,9-10H2;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyJJDHJMJKUWKPCO-UHFFFAOYSA-M
XLogP5.38
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde (CID 87614172) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde.
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=CC(c1ccc2ccccc2c1)[S+]1CCCC1.
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde?
The InChIKey is JJDHJMJKUWKPCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17OS.C13H18F2O5S/c17-12-16(18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h1-2,5-8,11-12,16H,3-4,9-10H2;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde has a molecular weight of 580.72 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)acetaldehyde is sourced from PubChem (CID 87614172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).