1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate

C16H13F2O7S- — CID 164777501

IUPAC1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate
SMILESO=C(OCc1cccc2ccc(OCC3CO3)cc12)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C16H14F2O7S/c17-16(18,26(20,21)22)15(19)25-7-11-3-1-2-10-4-5-12(6-14(10)11)23-8-13-9-24-13/h1-6,13H,7-9H2,(H,20,21,22)/p-1
InChIKeyCCEQQVCYPYCGDM-UHFFFAOYSA-M
MW387.34 g/mol
LogP1.80
Rot. Bonds7

About 1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate

1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate (PubChem CID 164777501) has the molecular formula C16H13F2O7S- and a molecular weight of 387.34 g/mol. Its IUPAC name is 1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate
PubChem CID164777501
Molecular FormulaC16H13F2O7S-
Molecular Weight387.34 g/mol
Exact Mass387.04
IUPAC Name1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate
SMILESO=C(OCc1cccc2ccc(OCC3CO3)cc12)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C16H14F2O7S/c17-16(18,26(20,21)22)15(19)25-7-11-3-1-2-10-4-5-12(6-14(10)11)23-8-13-9-24-13/h1-6,13H,7-9H2,(H,20,21,22)/p-1
InChIKeyCCEQQVCYPYCGDM-UHFFFAOYSA-M
XLogP1.80
TPSA105.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-[[4-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate
CID 164777733
1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate
CID 164777735
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate
CID 58021629
1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate
CID 164777595
naphthalene-2,6-diol;2-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethyl]oxirane
CID 167603505
1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid
CID 87412489
3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 164777418
(2R)-2-[[5-[[(2R)-oxiran-2-yl]methoxy]naphthalen-2-yl]oxymethyl]oxirane
CID 681871
2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 177295092
1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350203
3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 167078259

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate (CID 164777501) is 1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate is O=C(OCc1cccc2ccc(OCC3CO3)cc12)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate?
The InChIKey is CCEQQVCYPYCGDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14F2O7S/c17-16(18,26(20,21)22)15(19)25-7-11-3-1-2-10-4-5-12(6-14(10)11)23-8-13-9-24-13/h1-6,13H,7-9H2,(H,20,21,22)/p-1.
What are the key properties of 1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate?
1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate has a molecular weight of 387.34 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate is sourced from PubChem (CID 164777501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).