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

C30H29F2NO8S — CID 146557874

IUPAC2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(C)N1C(=O)C2C3CC(C(OC(=O)c4c5ccccc5cc5ccccc45)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C30H29F2NO8S/c1-14(2)33-25-20-13-21(24(23(20)27(33)34)29(36)40-15(3)30(31,32)42(37,38)39)26(25)41-28(35)22-18-10-6-4-8-16(18)12-17-9-5-7-11-19(17)22/h4-12,14-15,20-21,23-26H,13H2,1-3H3,(H,37,38,39)
InChIKeySFLLIVLXMDEOLJ-UHFFFAOYSA-N
MW601.62 g/mol
LogP4.43
Rot. Bonds7

About 2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-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-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557874) has the molecular formula C30H29F2NO8S and a molecular weight of 601.62 g/mol. Its IUPAC name is 2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-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-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID146557874
Molecular FormulaC30H29F2NO8S
Molecular Weight601.62 g/mol
Exact Mass601.16
IUPAC Name2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(C)N1C(=O)C2C3CC(C(OC(=O)c4c5ccccc5cc5ccccc45)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C30H29F2NO8S/c1-14(2)33-25-20-13-21(24(23(20)27(33)34)29(36)40-15(3)30(31,32)42(37,38)39)26(25)41-28(35)22-18-10-6-4-8-16(18)12-17-9-5-7-11-19(17)22/h4-12,14-15,20-21,23-26H,13H2,1-3H3,(H,37,38,39)
InChIKeySFLLIVLXMDEOLJ-UHFFFAOYSA-N
XLogP4.43
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.62
LogP ≤ 54.43
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)-5-oxo-4-propan-2-yl-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-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557874) is 2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-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-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-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(C)N1C(=O)C2C3CC(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-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is SFLLIVLXMDEOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO8S/c1-14(2)33-25-20-13-21(24(23(20)27(33)34)29(36)40-15(3)30(31,32)42(37,38)39)26(25)41-28(35)22-18-10-6-4-8-16(18)12-17-9-5-7-11-19(17)22/h4-12,14-15,20-21,23-26H,13H2,1-3H3,(H,37,38,39).
What are the key properties of 2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-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-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 601.62 g/mol, XLogP of 4.43, 7 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)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).