1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate

C24H17F2O12S- — CID 177295115

IUPAC1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate
SMILESO=C(OC1C2OC(=O)C3C2OC1C3C(=O)Oc1ccccc1)c1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C24H18F2O12S/c25-24(26,39(31,32)33)23(30)34-10-11-6-4-5-9-13(11)20(27)37-18-16-14(15-17(36-16)19(18)38-22(15)29)21(28)35-12-7-2-1-3-8-12/h1-9,14-19H,10H2,(H,31,32,33)/p-1
InChIKeyVKNGEAWWGKRHPM-UHFFFAOYSA-M
MW567.45 g/mol
LogP0.94
Rot. Bonds8

About 1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate

1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate (PubChem CID 177295115) has the molecular formula C24H17F2O12S- and a molecular weight of 567.45 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate
PubChem CID177295115
Molecular FormulaC24H17F2O12S-
Molecular Weight567.45 g/mol
Exact Mass567.04
IUPAC Name1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate
SMILESO=C(OC1C2OC(=O)C3C2OC1C3C(=O)Oc1ccccc1)c1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C24H18F2O12S/c25-24(26,39(31,32)33)23(30)34-10-11-6-4-5-9-13(11)20(27)37-18-16-14(15-17(36-16)19(18)38-22(15)29)21(28)35-12-7-2-1-3-8-12/h1-9,14-19H,10H2,(H,31,32,33)/p-1
InChIKeyVKNGEAWWGKRHPM-UHFFFAOYSA-M
XLogP0.94
TPSA171.63 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.45
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate (CID 177295115) is 1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate is O=C(OC1C2OC(=O)C3C2OC1C3C(=O)Oc1ccccc1)c1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate?
The InChIKey is VKNGEAWWGKRHPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18F2O12S/c25-24(26,39(31,32)33)23(30)34-10-11-6-4-5-9-13(11)20(27)37-18-16-14(15-17(36-16)19(18)38-22(15)29)21(28)35-12-7-2-1-3-8-12/h1-9,14-19H,10H2,(H,31,32,33)/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate?
1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate has a molecular weight of 567.45 g/mol, XLogP of 0.94, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[[2-[(5-oxo-9-phenoxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]methoxy]ethanesulfonate is sourced from PubChem (CID 177295115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).