1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid

C17H17F2NO6S — CID 164777468

IUPAC1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid
SMILESO=C(NCCCOc1cccc2c(C3CO3)cccc12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H17F2NO6S/c18-17(19,27(22,23)24)16(21)20-8-3-9-25-14-7-2-4-11-12(14)5-1-6-13(11)15-10-26-15/h1-2,4-7,15H,3,8-10H2,(H,20,21)(H,22,23,24)
InChIKeyZRIRHUYOICEJPH-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.28
Rot. Bonds8

About 1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid

1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid (PubChem CID 164777468) has the molecular formula C17H17F2NO6S and a molecular weight of 401.39 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid
PubChem CID164777468
Molecular FormulaC17H17F2NO6S
Molecular Weight401.39 g/mol
Exact Mass401.07
IUPAC Name1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid
SMILESO=C(NCCCOc1cccc2c(C3CO3)cccc12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H17F2NO6S/c18-17(19,27(22,23)24)16(21)20-8-3-9-25-14-7-2-4-11-12(14)5-1-6-13(11)15-10-26-15/h1-2,4-7,15H,3,8-10H2,(H,20,21)(H,22,23,24)
InChIKeyZRIRHUYOICEJPH-UHFFFAOYSA-N
XLogP2.28
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid (CID 164777468) is 1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid is O=C(NCCCOc1cccc2c(C3CO3)cccc12)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid?
The InChIKey is ZRIRHUYOICEJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO6S/c18-17(19,27(22,23)24)16(21)20-8-3-9-25-14-7-2-4-11-12(14)5-1-6-13(11)15-10-26-15/h1-2,4-7,15H,3,8-10H2,(H,20,21)(H,22,23,24).
What are the key properties of 1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid has a molecular weight of 401.39 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-[5-(oxiran-2-yl)naphthalen-1-yl]oxypropylamino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 164777468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).