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-difluoropropane-1-sulfonic acid

C29H27F2NO8S2 — CID 146557960

IUPAC2-[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-difluoropropane-1-sulfonic acid
SMILESCC(C)N1C(=O)C2C3SC(C(OC(=O)c4c5ccccc5cc5ccccc45)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C29H27F2NO8S2/c1-13(2)32-22-23(40-27(34)19-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)19)25-21(20(26(32)33)24(22)41-25)28(35)39-14(3)29(30,31)42(36,37)38/h4-14,20-25H,1-3H3,(H,36,37,38)
InChIKeyVRIHYLLYXYJGGK-UHFFFAOYSA-N
MW619.66 g/mol
LogP4.28
Rot. Bonds7

About 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-difluoropropane-1-sulfonic acid

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-difluoropropane-1-sulfonic acid (PubChem CID 146557960) has the molecular formula C29H27F2NO8S2 and a molecular weight of 619.66 g/mol. Its IUPAC name is 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-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[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-difluoropropane-1-sulfonic acid
PubChem CID146557960
Molecular FormulaC29H27F2NO8S2
Molecular Weight619.66 g/mol
Exact Mass619.11
IUPAC Name2-[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-difluoropropane-1-sulfonic acid
SMILESCC(C)N1C(=O)C2C3SC(C(OC(=O)c4c5ccccc5cc5ccccc45)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C29H27F2NO8S2/c1-13(2)32-22-23(40-27(34)19-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)19)25-21(20(26(32)33)24(22)41-25)28(35)39-14(3)29(30,31)42(36,37)38/h4-14,20-25H,1-3H3,(H,36,37,38)
InChIKeyVRIHYLLYXYJGGK-UHFFFAOYSA-N
XLogP4.28
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.66
LogP ≤ 54.28
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)-5-oxo-4-propan-2-yl-8-thia-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)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557960) is 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-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 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-difluoropropane-1-sulfonic acid?
The canonical SMILES for 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-difluoropropane-1-sulfonic acid is CC(C)N1C(=O)C2C3SC(C(OC(=O)c4c5ccccc5cc5ccccc45)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 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-difluoropropane-1-sulfonic acid?
The InChIKey is VRIHYLLYXYJGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2NO8S2/c1-13(2)32-22-23(40-27(34)19-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)19)25-21(20(26(32)33)24(22)41-25)28(35)39-14(3)29(30,31)42(36,37)38/h4-14,20-25H,1-3H3,(H,36,37,38).
What are the key properties of 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-difluoropropane-1-sulfonic acid?
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-difluoropropane-1-sulfonic acid has a molecular weight of 619.66 g/mol, XLogP of 4.28, 7 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)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).