1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

C19H17F2IO9S — CID 167058148

IUPAC1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
SMILESCc1cc(I)cc(COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C19H17F2IO9S/c1-7-2-8(4-9(22)3-7)6-29-16(23)12-10-5-11-13(12)17(24)30-14(11)15(10)31-18(25)19(20,21)32(26,27)28/h2-4,10-15H,5-6H2,1H3,(H,26,27,28)
InChIKeyFRVUTHRPMOWKFG-UHFFFAOYSA-N
MW586.30 g/mol
LogP1.84
Rot. Bonds6

About 1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (PubChem CID 167058148) has the molecular formula C19H17F2IO9S and a molecular weight of 586.30 g/mol. Its IUPAC name is 1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
PubChem CID167058148
Molecular FormulaC19H17F2IO9S
Molecular Weight586.30 g/mol
Exact Mass585.96
IUPAC Name1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
SMILESCc1cc(I)cc(COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C19H17F2IO9S/c1-7-2-8(4-9(22)3-7)6-29-16(23)12-10-5-11-13(12)17(24)30-14(11)15(10)31-18(25)19(20,21)32(26,27)28/h2-4,10-15H,5-6H2,1H3,(H,26,27,28)
InChIKeyFRVUTHRPMOWKFG-UHFFFAOYSA-N
XLogP1.84
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (CID 167058148) is 1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is Cc1cc(I)cc(COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)S(=O)(=O)O)c1.
What is the InChIKey of 1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is FRVUTHRPMOWKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2IO9S/c1-7-2-8(4-9(22)3-7)6-29-16(23)12-10-5-11-13(12)17(24)30-14(11)15(10)31-18(25)19(20,21)32(26,27)28/h2-4,10-15H,5-6H2,1H3,(H,26,27,28).
What are the key properties of 1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 586.30 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 167058148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).