2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

C30H29F2NO9S — CID 146557978

IUPAC2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C1C2OC3C1C(=O)N(C(C)(C)C)C3C2OC(=O)c1c2ccccc2cc2ccccc12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C30H29F2NO9S/c1-14(30(31,32)43(37,38)39)40-28(36)21-20-23-22(33(26(20)34)29(2,3)4)25(24(21)41-23)42-27(35)19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19/h5-14,20-25H,1-4H3,(H,37,38,39)
InChIKeyFYNLDYNYBDPAGO-UHFFFAOYSA-N
MW617.62 g/mol
LogP3.95
Rot. Bonds6

About 2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557978) has the molecular formula C30H29F2NO9S and a molecular weight of 617.62 g/mol. Its IUPAC name is 2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID146557978
Molecular FormulaC30H29F2NO9S
Molecular Weight617.62 g/mol
Exact Mass617.15
IUPAC Name2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C1C2OC3C1C(=O)N(C(C)(C)C)C3C2OC(=O)c1c2ccccc2cc2ccccc12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C30H29F2NO9S/c1-14(30(31,32)43(37,38)39)40-28(36)21-20-23-22(33(26(20)34)29(2,3)4)25(24(21)41-23)42-27(35)19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19/h5-14,20-25H,1-4H3,(H,37,38,39)
InChIKeyFYNLDYNYBDPAGO-UHFFFAOYSA-N
XLogP3.95
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.62
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557978) is 2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)C1C2OC3C1C(=O)N(C(C)(C)C)C3C2OC(=O)c1c2ccccc2cc2ccccc12)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is FYNLDYNYBDPAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO9S/c1-14(30(31,32)43(37,38)39)40-28(36)21-20-23-22(33(26(20)34)29(2,3)4)25(24(21)41-23)42-27(35)19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19/h5-14,20-25H,1-4H3,(H,37,38,39).
What are the key properties of 2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 617.62 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).