3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid

C11H10F4O3S — CID 138710745

IUPAC3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid
SMILESC=Cc1c(F)c(F)c(OCCCS(=O)O)c(F)c1F
InChIInChI=1S/C11H10F4O3S/c1-2-6-7(12)9(14)11(10(15)8(6)13)18-4-3-5-19(16)17/h2H,1,3-5H2,(H,16,17)
InChIKeyHKBFBDCZKBSQHU-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.88
Rot. Bonds6

About 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid

3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid (PubChem CID 138710745) has the molecular formula C11H10F4O3S and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid.

Molecular Properties

Compound Name3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid
PubChem CID138710745
Molecular FormulaC11H10F4O3S
Molecular Weight298.26 g/mol
Exact Mass298.03
IUPAC Name3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid
SMILESC=Cc1c(F)c(F)c(OCCCS(=O)O)c(F)c1F
InChIInChI=1S/C11H10F4O3S/c1-2-6-7(12)9(14)11(10(15)8(6)13)18-4-3-5-19(16)17/h2H,1,3-5H2,(H,16,17)
InChIKeyHKBFBDCZKBSQHU-UHFFFAOYSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid?
The IUPAC name of 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid (CID 138710745) is 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid.
What is the SMILES notation for 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid?
The canonical SMILES for 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid is C=Cc1c(F)c(F)c(OCCCS(=O)O)c(F)c1F.
What is the InChIKey of 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid?
The InChIKey is HKBFBDCZKBSQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O3S/c1-2-6-7(12)9(14)11(10(15)8(6)13)18-4-3-5-19(16)17/h2H,1,3-5H2,(H,16,17).
What are the key properties of 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid?
3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid has a molecular weight of 298.26 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)propane-1-sulfinic acid is sourced from PubChem (CID 138710745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).