sodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate

C11H9F4NaO4S — CID 102108015

IUPACsodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate
SMILESC=Cc1c(F)c(F)c(OCCCS(=O)(=O)[O-])c(F)c1F.[Na+]
InChIInChI=1S/C11H10F4O4S.Na/c1-2-6-7(12)9(14)11(10(15)8(6)13)19-4-3-5-20(16,17)18;/h2H,1,3-5H2,(H,16,17,18);/q;+1/p-1
InChIKeyHVIBBYPTLBSQLY-UHFFFAOYSA-M
MW336.24 g/mol
LogP-0.80
Rot. Bonds6

About sodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate

sodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate (PubChem CID 102108015) has the molecular formula C11H9F4NaO4S and a molecular weight of 336.24 g/mol. Its IUPAC name is sodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate
PubChem CID102108015
Molecular FormulaC11H9F4NaO4S
Molecular Weight336.24 g/mol
Exact Mass336.01
IUPAC Namesodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate
SMILESC=Cc1c(F)c(F)c(OCCCS(=O)(=O)[O-])c(F)c1F.[Na+]
InChIInChI=1S/C11H10F4O4S.Na/c1-2-6-7(12)9(14)11(10(15)8(6)13)19-4-3-5-20(16,17)18;/h2H,1,3-5H2,(H,16,17,18);/q;+1/p-1
InChIKeyHVIBBYPTLBSQLY-UHFFFAOYSA-M
XLogP-0.80
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid
CID 138710745
sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 87465307
3-prop-2-enoxypropane-1-sulfonate
CID 3556888
1-(2,2-difluoroethoxy)-3-ethenyl-2,4,5,6-tetrafluorobenzene
CID 89344984
hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate
CID 134982391
trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate
CID 58819125
3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate
CID 20821804
potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate
CID 155766238
1-ethenyl-2,3,5,6-tetrafluoro-4-methoxybenzene
CID 71669119
4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 59554726
disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate
CID 101449610
sodium 4-(4-ethenylphenyl)butane-1-sulfonate
CID 132599727

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate?
The IUPAC name of sodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate (CID 102108015) is sodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate?
The canonical SMILES for sodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate is C=Cc1c(F)c(F)c(OCCCS(=O)(=O)[O-])c(F)c1F.[Na+].
What is the InChIKey of sodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate?
The InChIKey is HVIBBYPTLBSQLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F4O4S.Na/c1-2-6-7(12)9(14)11(10(15)8(6)13)19-4-3-5-20(16,17)18;/h2H,1,3-5H2,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate?
sodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate has a molecular weight of 336.24 g/mol, XLogP of -0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfonate is sourced from PubChem (CID 102108015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).