1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid

C14H12F2O7S — CID 87412488

IUPAC1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid
SMILESO=C(OCCOc1ccc2c(O)cccc2c1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H12F2O7S/c15-14(16,24(19,20)21)13(18)23-7-6-22-10-4-5-11-9(8-10)2-1-3-12(11)17/h1-5,8,17H,6-7H2,(H,19,20,21)
InChIKeyPFDLPXCBXBHRSY-UHFFFAOYSA-N
MW362.31 g/mol
LogP1.95
Rot. Bonds6

About 1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid (PubChem CID 87412488) has the molecular formula C14H12F2O7S and a molecular weight of 362.31 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid
PubChem CID87412488
Molecular FormulaC14H12F2O7S
Molecular Weight362.31 g/mol
Exact Mass362.03
IUPAC Name1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid
SMILESO=C(OCCOc1ccc2c(O)cccc2c1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H12F2O7S/c15-14(16,24(19,20)21)13(18)23-7-6-22-10-4-5-11-9(8-10)2-1-3-12(11)17/h1-5,8,17H,6-7H2,(H,19,20,21)
InChIKeyPFDLPXCBXBHRSY-UHFFFAOYSA-N
XLogP1.95
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 87664747
6-pentoxynaphthalen-1-ol
CID 22144289
2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87412420
2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 154615112
1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid
CID 89185347
2-[5-(2-prop-2-enoxycarbonyloxyethoxy)naphthalen-2-yl]oxyethyl prop-2-enyl carbonate
CID 70460816
2-phenanthren-2-yloxyethyl 2-methylpropanoate
CID 130451688
1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid
CID 87412489
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate
CID 58021629
(5-hydroxynaphthalen-2-yl) dihydrogen phosphate
CID 146268458
3-phenanthren-2-yloxypropyl acetate
CID 59456218
naphthalen-1-amine;trifluoromethanesulfonic acid
CID 175237675

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid (CID 87412488) is 1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid is O=C(OCCOc1ccc2c(O)cccc2c1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid?
The InChIKey is PFDLPXCBXBHRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O7S/c15-14(16,24(19,20)21)13(18)23-7-6-22-10-4-5-11-9(8-10)2-1-3-12(11)17/h1-5,8,17H,6-7H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid has a molecular weight of 362.31 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 87412488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).