1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

C25H25F2NO9S — CID 146557962

IUPAC1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(C)N1C(=O)C2C3OC(C(OC(=O)c4ccc5ccccc5c4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C25H25F2NO9S/c1-11(2)28-18-19-16(22(28)29)17(24(31)35-12(3)25(26,27)38(32,33)34)20(36-19)21(18)37-23(30)15-9-8-13-6-4-5-7-14(13)10-15/h4-12,16-21H,1-3H3,(H,32,33,34)
InChIKeyROQMDBXNUYRVER-UHFFFAOYSA-N
MW553.54 g/mol
LogP2.41
Rot. Bonds7

About 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 146557962) has the molecular formula C25H25F2NO9S and a molecular weight of 553.54 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
PubChem CID146557962
Molecular FormulaC25H25F2NO9S
Molecular Weight553.54 g/mol
Exact Mass553.12
IUPAC Name1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(C)N1C(=O)C2C3OC(C(OC(=O)c4ccc5ccccc5c4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C25H25F2NO9S/c1-11(2)28-18-19-16(22(28)29)17(24(31)35-12(3)25(26,27)38(32,33)34)20(36-19)21(18)37-23(30)15-9-8-13-6-4-5-7-14(13)10-15/h4-12,16-21H,1-3H3,(H,32,33,34)
InChIKeyROQMDBXNUYRVER-UHFFFAOYSA-N
XLogP2.41
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (CID 146557962) is 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is CC(C)N1C(=O)C2C3OC(C(OC(=O)c4ccc5ccccc5c4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is ROQMDBXNUYRVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO9S/c1-11(2)28-18-19-16(22(28)29)17(24(31)35-12(3)25(26,27)38(32,33)34)20(36-19)21(18)37-23(30)15-9-8-13-6-4-5-7-14(13)10-15/h4-12,16-21H,1-3H3,(H,32,33,34).
What are the key properties of 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 553.54 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 146557962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).