(4-ethenylphenyl)-difluoromethanesulfonate

C9H7F2O3S- — CID 59554748

IUPAC(4-ethenylphenyl)-difluoromethanesulfonate
SMILESC=Cc1ccc(C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H8F2O3S/c1-2-7-3-5-8(6-4-7)9(10,11)15(12,13)14/h2-6H,1H2,(H,12,13,14)/p-1
InChIKeyRNZKMZZSOVISJN-UHFFFAOYSA-M
MW233.22 g/mol
LogP1.92
Rot. Bonds3

About (4-ethenylphenyl)-difluoromethanesulfonate

(4-ethenylphenyl)-difluoromethanesulfonate (PubChem CID 59554748) has the molecular formula C9H7F2O3S- and a molecular weight of 233.22 g/mol. Its IUPAC name is (4-ethenylphenyl)-difluoromethanesulfonate.

Molecular Properties

Compound Name(4-ethenylphenyl)-difluoromethanesulfonate
PubChem CID59554748
Molecular FormulaC9H7F2O3S-
Molecular Weight233.22 g/mol
Exact Mass233.01
IUPAC Name(4-ethenylphenyl)-difluoromethanesulfonate
SMILESC=Cc1ccc(C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H8F2O3S/c1-2-7-3-5-8(6-4-7)9(10,11)15(12,13)14/h2-6H,1H2,(H,12,13,14)/p-1
InChIKeyRNZKMZZSOVISJN-UHFFFAOYSA-M
XLogP1.92
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate
CID 159575348
(4-ethenylphenyl)-difluoromethanesulfonamide
CID 175410018
(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate
CID 140648641
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821
1-ethenyl-4-(1,1,2,2,2-pentafluoroethyl)benzene
CID 18928984
zinc bis(4-ethenylbenzenesulfonate)
CID 22931380
1-(1,1-difluoroethyl)-4-ethenylbenzene
CID 59554717
aluminum;magnesium;pentakis(4-ethenylbenzenesulfonate)
CID 175122600
diazanium;4-ethenylbenzenesulfonate;chloride
CID 177250725
[4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid
CID 89361568
2-(4-ethenylphenyl)-2,2-difluoroacetic acid
CID 154126717
2-[(4-ethenylphenyl)methylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 154615113

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)-difluoromethanesulfonate?
The IUPAC name of (4-ethenylphenyl)-difluoromethanesulfonate (CID 59554748) is (4-ethenylphenyl)-difluoromethanesulfonate.
What is the SMILES notation for (4-ethenylphenyl)-difluoromethanesulfonate?
The canonical SMILES for (4-ethenylphenyl)-difluoromethanesulfonate is C=Cc1ccc(C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of (4-ethenylphenyl)-difluoromethanesulfonate?
The InChIKey is RNZKMZZSOVISJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8F2O3S/c1-2-7-3-5-8(6-4-7)9(10,11)15(12,13)14/h2-6H,1H2,(H,12,13,14)/p-1.
What are the key properties of (4-ethenylphenyl)-difluoromethanesulfonate?
(4-ethenylphenyl)-difluoromethanesulfonate has a molecular weight of 233.22 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)-difluoromethanesulfonate is sourced from PubChem (CID 59554748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).