2-prop-1-enoxyethanesulfonic acid

C5H10O4S — CID 57254129

IUPAC2-prop-1-enoxyethanesulfonic acid
SMILESCC=COCCS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-2-3-9-4-5-10(6,7)8/h2-3H,4-5H2,1H3,(H,6,7,8)
InChIKeyBFEYFFAHSULOHI-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.42
Rot. Bonds4

About 2-prop-1-enoxyethanesulfonic acid

2-prop-1-enoxyethanesulfonic acid (PubChem CID 57254129) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-prop-1-enoxyethanesulfonic acid.

Molecular Properties

Compound Name2-prop-1-enoxyethanesulfonic acid
PubChem CID57254129
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name2-prop-1-enoxyethanesulfonic acid
SMILESCC=COCCS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-2-3-9-4-5-10(6,7)8/h2-3H,4-5H2,1H3,(H,6,7,8)
InChIKeyBFEYFFAHSULOHI-UHFFFAOYSA-N
XLogP0.42
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 ≤ 50.42
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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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-enoxyethanesulfonic acid?
The IUPAC name of 2-prop-1-enoxyethanesulfonic acid (CID 57254129) is 2-prop-1-enoxyethanesulfonic acid.
What is the SMILES notation for 2-prop-1-enoxyethanesulfonic acid?
The canonical SMILES for 2-prop-1-enoxyethanesulfonic acid is CC=COCCS(=O)(=O)O.
What is the InChIKey of 2-prop-1-enoxyethanesulfonic acid?
The InChIKey is BFEYFFAHSULOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-2-3-9-4-5-10(6,7)8/h2-3H,4-5H2,1H3,(H,6,7,8).
What are the key properties of 2-prop-1-enoxyethanesulfonic acid?
2-prop-1-enoxyethanesulfonic acid has a molecular weight of 166.20 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-enoxyethanesulfonic acid is sourced from PubChem (CID 57254129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).