1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

C23H17F5O9S — CID 167333743

IUPAC1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C23H17F5O9S/c24-22(25,26)21(23(27,28)38(32,33)34)37-20(31)15-13-8-12-14(15)19(30)36-17(12)16(13)35-18(29)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-17,21H,8H2,(H,32,33,34)
InChIKeySDBBCIAKWMUHLW-UHFFFAOYSA-N
MW564.44 g/mol
LogP3.13
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 167333743) has the molecular formula C23H17F5O9S and a molecular weight of 564.44 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
PubChem CID167333743
Molecular FormulaC23H17F5O9S
Molecular Weight564.44 g/mol
Exact Mass564.05
IUPAC Name1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C23H17F5O9S/c24-22(25,26)21(23(27,28)38(32,33)34)37-20(31)15-13-8-12-14(15)19(30)36-17(12)16(13)35-18(29)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-17,21H,8H2,(H,32,33,34)
InChIKeySDBBCIAKWMUHLW-UHFFFAOYSA-N
XLogP3.13
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (CID 167333743) is 1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is SDBBCIAKWMUHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5O9S/c24-22(25,26)21(23(27,28)38(32,33)34)37-20(31)15-13-8-12-14(15)19(30)36-17(12)16(13)35-18(29)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-17,21H,8H2,(H,32,33,34).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 564.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 167333743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).