1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid

C17H12F2O5S — CID 87412489

IUPAC1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid
SMILESO=C(OCc1cccc2ccc3ccccc3c12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H12F2O5S/c18-17(19,25(21,22)23)16(20)24-10-13-6-3-5-12-9-8-11-4-1-2-7-14(11)15(12)13/h1-9H,10H2,(H,21,22,23)
InChIKeyYRQLXCQZBUHPKS-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.52
Rot. Bonds4

About 1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid

1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid (PubChem CID 87412489) has the molecular formula C17H12F2O5S and a molecular weight of 366.34 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid
PubChem CID87412489
Molecular FormulaC17H12F2O5S
Molecular Weight366.34 g/mol
Exact Mass366.04
IUPAC Name1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid
SMILESO=C(OCc1cccc2ccc3ccccc3c12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H12F2O5S/c18-17(19,25(21,22)23)16(20)24-10-13-6-3-5-12-9-8-11-4-1-2-7-14(11)15(12)13/h1-9H,10H2,(H,21,22,23)
InChIKeyYRQLXCQZBUHPKS-UHFFFAOYSA-N
XLogP3.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic 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
1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid
CID 88570365
2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87412420
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate
CID 58021629
1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid
CID 59344324
1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid
CID 89185303
naphthalen-1-amine;trifluoromethanesulfonic acid
CID 175237675
sodium naphthalen-1-ylmethyl hydrogen sulfate
CID 23620056
1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid
CID 87412488
1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate
CID 164777501
1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid
CID 89249712
[8-(acetyloxymethyl)naphthalen-1-yl]methyl acetate
CID 102370759

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid (CID 87412489) is 1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid is O=C(OCc1cccc2ccc3ccccc3c12)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid?
The InChIKey is YRQLXCQZBUHPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O5S/c18-17(19,25(21,22)23)16(20)24-10-13-6-3-5-12-9-8-11-4-1-2-7-14(11)15(12)13/h1-9H,10H2,(H,21,22,23).
What are the key properties of 1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid?
1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid has a molecular weight of 366.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid is sourced from PubChem (CID 87412489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).