[2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate

C24H35F2NO7S2 — CID 122661216

IUPAC[2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate
SMILESO=C(OCC(F)(F)S(=O)(=O)NS(=O)(=O)OCC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H35F2NO7S2/c25-24(26,14-33-21(28)23-10-18-4-19(11-23)6-20(5-18)12-23)35(29,30)27-36(31,32)34-13-22-7-15-1-16(8-22)3-17(2-15)9-22/h15-20,27H,1-14H2
InChIKeyZXMVCCNVIYXYGY-UHFFFAOYSA-N
MW551.67 g/mol
LogP3.74
Rot. Bonds9

About [2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate

[2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate (PubChem CID 122661216) has the molecular formula C24H35F2NO7S2 and a molecular weight of 551.67 g/mol. Its IUPAC name is [2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate
PubChem CID122661216
Molecular FormulaC24H35F2NO7S2
Molecular Weight551.67 g/mol
Exact Mass551.18
IUPAC Name[2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate
SMILESO=C(OCC(F)(F)S(=O)(=O)NS(=O)(=O)OCC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H35F2NO7S2/c25-24(26,14-33-21(28)23-10-18-4-19(11-23)6-20(5-18)12-23)35(29,30)27-36(31,32)34-13-22-7-15-1-16(8-22)3-17(2-15)9-22/h15-20,27H,1-14H2
InChIKeyZXMVCCNVIYXYGY-UHFFFAOYSA-N
XLogP3.74
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
1-adamantylmethyl N-(trifluoromethyl)sulfamate
CID 130207421
[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate
CID 58030646
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 161498247
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 122674663
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid
CID 88594309
(3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate
CID 122661174
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 91242505
sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate (CID 122661216) is [2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate is O=C(OCC(F)(F)S(=O)(=O)NS(=O)(=O)OCC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate?
The InChIKey is ZXMVCCNVIYXYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2NO7S2/c25-24(26,14-33-21(28)23-10-18-4-19(11-23)6-20(5-18)12-23)35(29,30)27-36(31,32)34-13-22-7-15-1-16(8-22)3-17(2-15)9-22/h15-20,27H,1-14H2.
What are the key properties of [2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate?
[2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate has a molecular weight of 551.67 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate is sourced from PubChem (CID 122661216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).