carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate

C10H10F2O3S — CID 159575348

IUPACcarbanylium;(4-ethenylphenyl)-difluoromethanesulfonate
SMILESC=Cc1ccc(C(F)(F)S(=O)(=O)[O-])cc1.[CH3+]
InChIInChI=1S/C9H8F2O3S.CH3/c1-2-7-3-5-8(6-4-7)9(10,11)15(12,13)14;/h2-6H,1H2,(H,12,13,14);1H3/q;+1/p-1
InChIKeyMIIJEHOGHLTOME-UHFFFAOYSA-M
MW248.25 g/mol
LogP2.37
Rot. Bonds3

About carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate

carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate (PubChem CID 159575348) has the molecular formula C10H10F2O3S and a molecular weight of 248.25 g/mol. Its IUPAC name is carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate.

Molecular Properties

Compound Namecarbanylium;(4-ethenylphenyl)-difluoromethanesulfonate
PubChem CID159575348
Molecular FormulaC10H10F2O3S
Molecular Weight248.25 g/mol
Exact Mass248.03
IUPAC Namecarbanylium;(4-ethenylphenyl)-difluoromethanesulfonate
SMILESC=Cc1ccc(C(F)(F)S(=O)(=O)[O-])cc1.[CH3+]
InChIInChI=1S/C9H8F2O3S.CH3/c1-2-7-3-5-8(6-4-7)9(10,11)15(12,13)14;/h2-6H,1H2,(H,12,13,14);1H3/q;+1/p-1
InChIKeyMIIJEHOGHLTOME-UHFFFAOYSA-M
XLogP2.37
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethenylphenyl)-difluoromethanesulfonate
CID 59554748
(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 carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate?
The IUPAC name of carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate (CID 159575348) is carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate.
What is the SMILES notation for carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate?
The canonical SMILES for carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate is C=Cc1ccc(C(F)(F)S(=O)(=O)[O-])cc1.[CH3+].
What is the InChIKey of carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate?
The InChIKey is MIIJEHOGHLTOME-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8F2O3S.CH3/c1-2-7-3-5-8(6-4-7)9(10,11)15(12,13)14;/h2-6H,1H2,(H,12,13,14);1H3/q;+1/p-1.
What are the key properties of carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate?
carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate has a molecular weight of 248.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;(4-ethenylphenyl)-difluoromethanesulfonate is sourced from PubChem (CID 159575348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).