[4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid

C16H14F2O4S — CID 89361568

IUPAC[4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid
SMILESC=Cc1ccc(COc2ccc(C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C16H14F2O4S/c1-2-12-3-5-13(6-4-12)11-22-15-9-7-14(8-10-15)16(17,18)23(19,20)21/h2-10H,1,11H2,(H,19,20,21)
InChIKeyDCFZDXBRHUFLQB-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.85
Rot. Bonds6

About [4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid

[4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid (PubChem CID 89361568) has the molecular formula C16H14F2O4S and a molecular weight of 340.35 g/mol. Its IUPAC name is [4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid.

Molecular Properties

Compound Name[4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid
PubChem CID89361568
Molecular FormulaC16H14F2O4S
Molecular Weight340.35 g/mol
Exact Mass340.06
IUPAC Name[4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid
SMILESC=Cc1ccc(COc2ccc(C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C16H14F2O4S/c1-2-12-3-5-13(6-4-12)11-22-15-9-7-14(8-10-15)16(17,18)23(19,20)21/h2-10H,1,11H2,(H,19,20,21)
InChIKeyDCFZDXBRHUFLQB-UHFFFAOYSA-N
XLogP3.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 163602291
[4-[(4-ethenylphenyl)methoxy]phenyl]methanol
CID 19105443
1-(bromomethyl)-4-[(4-ethenylphenyl)methoxy]benzene
CID 4686859
[4-[(4-ethenylphenyl)methoxy]phenyl] thiohypoiodite
CID 132547089
1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethanesulfonic acid
CID 139967692
(4-ethenylphenyl)-difluoromethanesulfonamide
CID 175410018
(4-ethenylphenyl)-difluoromethanesulfonate
CID 59554748
3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 123197637
1,3-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]-5-[[4-[tris[4-[[3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methyl]phenoxy]methyl]benzene
CID 101332867
1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid
CID 13340075
1-ethenyl-4-[(4-methylphenoxy)methyl]benzene;N-methylmethanimine
CID 145260573
3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364017

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid?
The IUPAC name of [4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid (CID 89361568) is [4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid.
What is the SMILES notation for [4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid?
The canonical SMILES for [4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid is C=Cc1ccc(COc2ccc(C(F)(F)S(=O)(=O)O)cc2)cc1.
What is the InChIKey of [4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid?
The InChIKey is DCFZDXBRHUFLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O4S/c1-2-12-3-5-13(6-4-12)11-22-15-9-7-14(8-10-15)16(17,18)23(19,20)21/h2-10H,1,11H2,(H,19,20,21).
What are the key properties of [4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid?
[4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid has a molecular weight of 340.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid is sourced from PubChem (CID 89361568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).