2-propoxyethenesulfonic acid

C5H10O4S — CID 76548154

IUPAC2-propoxyethenesulfonic acid
SMILESCCCOC=CS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-2-3-9-4-5-10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)
InChIKeyFPRGLTZJQSKRBP-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.77
Rot. Bonds4

About 2-propoxyethenesulfonic acid

2-propoxyethenesulfonic acid (PubChem CID 76548154) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-propoxyethenesulfonic acid.

Molecular Properties

Compound Name2-propoxyethenesulfonic acid
PubChem CID76548154
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name2-propoxyethenesulfonic acid
SMILESCCCOC=CS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-2-3-9-4-5-10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)
InChIKeyFPRGLTZJQSKRBP-UHFFFAOYSA-N
XLogP0.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-oxo-3-propoxyprop-1-ene-1-sulfonic acid
CID 54108023
1-[2-(2-propoxyethenoxy)ethenoxy]propane
CID 90807044
1-(2-ethoxyethenoxy)propane
CID 154115390
1-propoxy-3-(3-propoxyprop-2-enoxy)prop-1-ene
CID 141057914
2-(2-ethylsulfonylethenoxy)ethanamine
CID 57122229
1-(2-iodoethenoxy)propane
CID 141099280
2-[2-[2-(2-hydroxyethoxy)ethenylsulfonyl]ethenoxy]ethanol
CID 173146553
propyl hydrogen sulfate;hydrate
CID 88639002
propan-1-ol;propyl formate
CID 19366236
methanamine;propyl hydrogen sulfate
CID 174898654
(E)-octadec-1-ene-1-sulfonic acid
CID 6437334
3-methoxyprop-1-ene-1-sulfonic acid
CID 154493989

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethenesulfonic acid?
The IUPAC name of 2-propoxyethenesulfonic acid (CID 76548154) is 2-propoxyethenesulfonic acid.
What is the SMILES notation for 2-propoxyethenesulfonic acid?
The canonical SMILES for 2-propoxyethenesulfonic acid is CCCOC=CS(=O)(=O)O.
What is the InChIKey of 2-propoxyethenesulfonic acid?
The InChIKey is FPRGLTZJQSKRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-2-3-9-4-5-10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8).
What are the key properties of 2-propoxyethenesulfonic acid?
2-propoxyethenesulfonic acid has a molecular weight of 166.20 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethenesulfonic acid is sourced from PubChem (CID 76548154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).