2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium

C25H29F2NO9RfS2-2 — CID 153488051

IUPAC2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
SMILESCC(C)(C)N1C(=O)C2C3SC(C(OC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChIInChI=1S/C25H30F2NO9S2.Rf/c1-23(2,3)28-15-17(37-22(32)24-6-10-4-11(7-24)16(29)12(5-10)8-24)19-14(13(20(28)30)18(15)38-19)21(31)36-9-25(26,27)39(33,34)35;/h9-15,17-19H,4-8H2,1-3H3,(H,33,34,35);/q-1;/p-1
InChIKeyIEDAEUOBRMPPRU-UHFFFAOYSA-M
MW856.63 g/mol
LogP1.88
Rot. Bonds6

About 2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium

2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium (PubChem CID 153488051) has the molecular formula C25H29F2NO9RfS2-2 and a molecular weight of 856.63 g/mol. Its IUPAC name is 2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium.

Molecular Properties

Compound Name2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
PubChem CID153488051
Molecular FormulaC25H29F2NO9RfS2-2
Molecular Weight856.63 g/mol
Exact Mass856.25
IUPAC Name2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
SMILESCC(C)(C)N1C(=O)C2C3SC(C(OC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChIInChI=1S/C25H30F2NO9S2.Rf/c1-23(2,3)28-15-17(37-22(32)24-6-10-4-11(7-24)16(29)12(5-10)8-24)19-14(13(20(28)30)18(15)38-19)21(31)36-9-25(26,27)39(33,34)35;/h9-15,17-19H,4-8H2,1-3H3,(H,33,34,35);/q-1;/p-1
InChIKeyIEDAEUOBRMPPRU-UHFFFAOYSA-M
XLogP1.88
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500856.63
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium
CID 153487955
1,1-difluoro-2-(5-oxo-2-propanoyloxy-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;rutherfordium
CID 153488154
2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
CID 153488023
1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium
CID 153487944
2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
CID 153487921
2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488059
2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
CID 153488095
1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium
CID 153488253
2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
CID 153488211
1,1-difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate;rutherfordium
CID 153488214
2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488157
heptakis(2-acetyloxy-1,1-difluoroethanesulfonate);1-(adamantane-1-carbonyl)piperidin-2-one;1-(cyclobutanecarbonyl)piperidin-2-one;1-(cyclohexanecarbonyl)piperidin-2-one;1-(cyclooctanecarbonyl)piperidin-2-one;1-(cyclopentanecarbonyl)piperidin-2-one;1-(cyclopropanecarbonyl)piperidin-2-one;1-(2,2-dimethylpropanoyl)piperidin-2-one;heptakis(rutherfordium)
CID 161469447

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
The IUPAC name of 2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium (CID 153488051) is 2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium.
What is the SMILES notation for 2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
The canonical SMILES for 2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium is CC(C)(C)N1C(=O)C2C3SC(C(OC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf].
What is the InChIKey of 2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
The InChIKey is IEDAEUOBRMPPRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30F2NO9S2.Rf/c1-23(2,3)28-15-17(37-22(32)24-6-10-4-11(7-24)16(29)12(5-10)8-24)19-14(13(20(28)30)18(15)38-19)21(31)36-9-25(26,27)39(33,34)35;/h9-15,17-19H,4-8H2,1-3H3,(H,33,34,35);/q-1;/p-1.
What are the key properties of 2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium has a molecular weight of 856.63 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium is sourced from PubChem (CID 153488051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).