1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate

C14H11F2O5S- — CID 58021629

IUPAC1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate
SMILESO=C(OCCc1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C14H12F2O5S/c15-14(16,22(18,19)20)13(17)21-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,18,19,20)/p-1
InChIKeyMMRXXDLDOFLFOZ-UHFFFAOYSA-M
MW329.30 g/mol
LogP2.06
Rot. Bonds5

About 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate

1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate (PubChem CID 58021629) has the molecular formula C14H11F2O5S- and a molecular weight of 329.30 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate
PubChem CID58021629
Molecular FormulaC14H11F2O5S-
Molecular Weight329.30 g/mol
Exact Mass329.03
IUPAC Name1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate
SMILESO=C(OCCc1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C14H12F2O5S/c15-14(16,22(18,19)20)13(17)21-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,18,19,20)/p-1
InChIKeyMMRXXDLDOFLFOZ-UHFFFAOYSA-M
XLogP2.06
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-naphthalen-1-ylethoxy)-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate (CID 58021629) is 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate is O=C(OCCc1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate?
The InChIKey is MMRXXDLDOFLFOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12F2O5S/c15-14(16,22(18,19)20)13(17)21-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,18,19,20)/p-1.
What are the key properties of 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate?
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate has a molecular weight of 329.30 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate is sourced from PubChem (CID 58021629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).