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

C31H31F2NO8S — CID 146557604

IUPAC2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C1C2CC3C1C(=O)N(C(C)(C)C)C3C2OC(=O)c1c2ccccc2cc2ccccc12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C31H31F2NO8S/c1-15(31(32,33)43(38,39)40)41-29(37)24-21-14-20-23(24)27(35)34(30(2,3)4)25(20)26(21)42-28(36)22-18-11-7-5-9-16(18)13-17-10-6-8-12-19(17)22/h5-13,15,20-21,23-26H,14H2,1-4H3,(H,38,39,40)
InChIKeyLHPLJJSLACFPBL-UHFFFAOYSA-N
MW615.65 g/mol
LogP4.82
Rot. Bonds6

About 2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-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-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557604) has the molecular formula C31H31F2NO8S and a molecular weight of 615.65 g/mol. Its IUPAC name is 2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-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-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID146557604
Molecular FormulaC31H31F2NO8S
Molecular Weight615.65 g/mol
Exact Mass615.17
IUPAC Name2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C1C2CC3C1C(=O)N(C(C)(C)C)C3C2OC(=O)c1c2ccccc2cc2ccccc12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C31H31F2NO8S/c1-15(31(32,33)43(38,39)40)41-29(37)24-21-14-20-23(24)27(35)34(30(2,3)4)25(20)26(21)42-28(36)22-18-11-7-5-9-16(18)13-17-10-6-8-12-19(17)22/h5-13,15,20-21,23-26H,14H2,1-4H3,(H,38,39,40)
InChIKeyLHPLJJSLACFPBL-UHFFFAOYSA-N
XLogP4.82
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.65
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-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-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557604) is 2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-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-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-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)C1C2CC3C1C(=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-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is LHPLJJSLACFPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2NO8S/c1-15(31(32,33)43(38,39)40)41-29(37)24-21-14-20-23(24)27(35)34(30(2,3)4)25(20)26(21)42-28(36)22-18-11-7-5-9-16(18)13-17-10-6-8-12-19(17)22/h5-13,15,20-21,23-26H,14H2,1-4H3,(H,38,39,40).
What are the key properties of 2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-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-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 615.65 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(anthracene-9-carbonyloxy)-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).