1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

C26H27F2NO8S — CID 146557894

IUPAC1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(C)N1C(=O)C2C3CC(C(OC(=O)c4cccc5ccccc45)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C26H27F2NO8S/c1-12(2)29-21-17-11-18(22(21)37-24(31)16-10-6-8-14-7-4-5-9-15(14)16)20(19(17)23(29)30)25(32)36-13(3)26(27,28)38(33,34)35/h4-10,12-13,17-22H,11H2,1-3H3,(H,33,34,35)
InChIKeyZDYGDJPVQRETBE-UHFFFAOYSA-N
MW551.56 g/mol
LogP3.28
Rot. Bonds7

About 1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 146557894) has the molecular formula C26H27F2NO8S and a molecular weight of 551.56 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
PubChem CID146557894
Molecular FormulaC26H27F2NO8S
Molecular Weight551.56 g/mol
Exact Mass551.14
IUPAC Name1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(C)N1C(=O)C2C3CC(C(OC(=O)c4cccc5ccccc45)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C26H27F2NO8S/c1-12(2)29-21-17-11-18(22(21)37-24(31)16-10-6-8-14-7-4-5-9-15(14)16)20(19(17)23(29)30)25(32)36-13(3)26(27,28)38(33,34)35/h4-10,12-13,17-22H,11H2,1-3H3,(H,33,34,35)
InChIKeyZDYGDJPVQRETBE-UHFFFAOYSA-N
XLogP3.28
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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 1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (CID 146557894) is 1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is CC(C)N1C(=O)C2C3CC(C(OC(=O)c4cccc5ccccc45)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is ZDYGDJPVQRETBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO8S/c1-12(2)29-21-17-11-18(22(21)37-24(31)16-10-6-8-14-7-4-5-9-15(14)16)20(19(17)23(29)30)25(32)36-13(3)26(27,28)38(33,34)35/h4-10,12-13,17-22H,11H2,1-3H3,(H,33,34,35).
What are the key properties of 1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 551.56 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(naphthalene-1-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 146557894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).