[2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium

C26H38ClF6O6S2+ — CID 91801429

IUPAC[2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium
SMILESCCS(CC)([OH+]S(=O)(=O)C(C(=O)OCC12CC3CC(CC(CCl)(C3)C1)C2)(C(F)(F)F)C(F)(F)F)C1CCCCC1=O
InChIInChI=1S/C26H37ClF6O6S2/c1-3-40(4-2,20-8-6-5-7-19(20)34)39-41(36,37)24(25(28,29)30,26(31,32)33)21(35)38-16-23-12-17-9-18(13-23)11-22(10-17,14-23)15-27/h17-18,20H,3-16H2,1-2H3/p+1
InChIKeyYLUSNFSKFYGMGM-UHFFFAOYSA-O
MW660.16 g/mol
LogP6.91
Rot. Bonds10

About [2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium

[2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium (PubChem CID 91801429) has the molecular formula C26H38ClF6O6S2+ and a molecular weight of 660.16 g/mol. Its IUPAC name is [2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium.

Molecular Properties

Compound Name[2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium
PubChem CID91801429
Molecular FormulaC26H38ClF6O6S2+
Molecular Weight660.16 g/mol
Exact Mass659.17
IUPAC Name[2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium
SMILESCCS(CC)([OH+]S(=O)(=O)C(C(=O)OCC12CC3CC(CC(CCl)(C3)C1)C2)(C(F)(F)F)C(F)(F)F)C1CCCCC1=O
InChIInChI=1S/C26H37ClF6O6S2/c1-3-40(4-2,20-8-6-5-7-19(20)34)39-41(36,37)24(25(28,29)30,26(31,32)33)21(35)38-16-23-12-17-9-18(13-23)11-22(10-17,14-23)15-27/h17-18,20H,3-16H2,1-2H3/p+1
InChIKeyYLUSNFSKFYGMGM-UHFFFAOYSA-O
XLogP6.91
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.16
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium?
The IUPAC name of [2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium (CID 91801429) is [2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium.
What is the SMILES notation for [2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium?
The canonical SMILES for [2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium is CCS(CC)([OH+]S(=O)(=O)C(C(=O)OCC12CC3CC(CC(CCl)(C3)C1)C2)(C(F)(F)F)C(F)(F)F)C1CCCCC1=O.
What is the InChIKey of [2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium?
The InChIKey is YLUSNFSKFYGMGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H37ClF6O6S2/c1-3-40(4-2,20-8-6-5-7-19(20)34)39-41(36,37)24(25(28,29)30,26(31,32)33)21(35)38-16-23-12-17-9-18(13-23)11-22(10-17,14-23)15-27/h17-18,20H,3-16H2,1-2H3/p+1.
What are the key properties of [2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium?
[2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium has a molecular weight of 660.16 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 91801429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).