2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid

C26H27F2NO8S — CID 153488231

IUPAC2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCC(C)(C)N1C(=O)C2C3CC(C(OC(=O)c4ccc5ccccc5c4)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C26H27F2NO8S/c1-25(2,3)29-20-16-11-17(19(18(16)22(29)30)24(32)36-12-26(27,28)38(33,34)35)21(20)37-23(31)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16-21H,11-12H2,1-3H3,(H,33,34,35)
InChIKeyHWWJDWFZIWVWEV-UHFFFAOYSA-N
MW551.56 g/mol
LogP3.28
Rot. Bonds6

About 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 153488231) has the molecular formula C26H27F2NO8S and a molecular weight of 551.56 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID153488231
Molecular FormulaC26H27F2NO8S
Molecular Weight551.56 g/mol
Exact Mass551.14
IUPAC Name2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCC(C)(C)N1C(=O)C2C3CC(C(OC(=O)c4ccc5ccccc5c4)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C26H27F2NO8S/c1-25(2,3)29-20-16-11-17(19(18(16)22(29)30)24(32)36-12-26(27,28)38(33,34)35)21(20)37-23(31)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16-21H,11-12H2,1-3H3,(H,33,34,35)
InChIKeyHWWJDWFZIWVWEV-UHFFFAOYSA-N
XLogP3.28
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 153488231) is 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is CC(C)(C)N1C(=O)C2C3CC(C(OC(=O)c4ccc5ccccc5c4)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is HWWJDWFZIWVWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO8S/c1-25(2,3)29-20-16-11-17(19(18(16)22(29)30)24(32)36-12-26(27,28)38(33,34)35)21(20)37-23(31)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16-21H,11-12H2,1-3H3,(H,33,34,35).
What are the key properties of 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 551.56 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 153488231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).