1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid

C14H18F2O8S — CID 166895901

IUPAC1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid
SMILESCC(C)(O)Cc1cccc(OCC(=O)OC(O)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C14H18F2O8S/c1-13(2,19)7-9-4-3-5-10(6-9)23-8-11(17)24-12(18)14(15,16)25(20,21)22/h3-6,12,18-19H,7-8H2,1-2H3,(H,20,21,22)
InChIKeyWSYZWQUQDWFTKS-UHFFFAOYSA-N
MW384.35 g/mol
LogP0.72
Rot. Bonds8

About 1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid

1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid (PubChem CID 166895901) has the molecular formula C14H18F2O8S and a molecular weight of 384.35 g/mol. Its IUPAC name is 1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid
PubChem CID166895901
Molecular FormulaC14H18F2O8S
Molecular Weight384.35 g/mol
Exact Mass384.07
IUPAC Name1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid
SMILESCC(C)(O)Cc1cccc(OCC(=O)OC(O)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C14H18F2O8S/c1-13(2,19)7-9-4-3-5-10(6-9)23-8-11(17)24-12(18)14(15,16)25(20,21)22/h3-6,12,18-19H,7-8H2,1-2H3,(H,20,21,22)
InChIKeyWSYZWQUQDWFTKS-UHFFFAOYSA-N
XLogP0.72
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 162504080
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157134999
propyl 2-(3-ethylphenoxy)acetate
CID 71628037
(2-tert-butylphenyl) 2-(3-ethylphenoxy)acetate
CID 19179473
1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid
CID 166895711
1-[3-(methoxymethyl)phenoxy]-3,3-dimethylbutan-2-one
CID 63986983
(2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid
CID 118427119
sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
CID 173069557
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate
CID 91047501
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate
CID 54144555
2-[3-(2-fluoro-2-methylpropoxy)phenyl]acetic acid
CID 84690473

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid (CID 166895901) is 1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid is CC(C)(O)Cc1cccc(OCC(=O)OC(O)C(F)(F)S(=O)(=O)O)c1.
What is the InChIKey of 1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid?
The InChIKey is WSYZWQUQDWFTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O8S/c1-13(2,19)7-9-4-3-5-10(6-9)23-8-11(17)24-12(18)14(15,16)25(20,21)22/h3-6,12,18-19H,7-8H2,1-2H3,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid?
1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid has a molecular weight of 384.35 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 166895901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).