2-but-3-enoxyethanesulfonic acid

C6H12O4S — CID 150212092

IUPAC2-but-3-enoxyethanesulfonic acid
SMILESC=CCCOCCS(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-2-3-4-10-5-6-11(7,8)9/h2H,1,3-6H2,(H,7,8,9)
InChIKeyFRSBQOJCHXDZTA-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.47
Rot. Bonds6

About 2-but-3-enoxyethanesulfonic acid

2-but-3-enoxyethanesulfonic acid (PubChem CID 150212092) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-but-3-enoxyethanesulfonic acid.

Molecular Properties

Compound Name2-but-3-enoxyethanesulfonic acid
PubChem CID150212092
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2-but-3-enoxyethanesulfonic acid
SMILESC=CCCOCCS(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-2-3-4-10-5-6-11(7,8)9/h2H,1,3-6H2,(H,7,8,9)
InChIKeyFRSBQOJCHXDZTA-UHFFFAOYSA-N
XLogP0.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-but-3-enoxyethanesulfonic acid?
The IUPAC name of 2-but-3-enoxyethanesulfonic acid (CID 150212092) is 2-but-3-enoxyethanesulfonic acid.
What is the SMILES notation for 2-but-3-enoxyethanesulfonic acid?
The canonical SMILES for 2-but-3-enoxyethanesulfonic acid is C=CCCOCCS(=O)(=O)O.
What is the InChIKey of 2-but-3-enoxyethanesulfonic acid?
The InChIKey is FRSBQOJCHXDZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-2-3-4-10-5-6-11(7,8)9/h2H,1,3-6H2,(H,7,8,9).
What are the key properties of 2-but-3-enoxyethanesulfonic acid?
2-but-3-enoxyethanesulfonic acid has a molecular weight of 180.22 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxyethanesulfonic acid is sourced from PubChem (CID 150212092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).