3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid

C7H14O5S — CID 102408153

IUPAC3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid
SMILESC=CCOCC(O)CCS(=O)(=O)O
InChIInChI=1S/C7H14O5S/c1-2-4-12-6-7(8)3-5-13(9,10)11/h2,7-8H,1,3-6H2,(H,9,10,11)
InChIKeyTUVHRWVUUMWCIZ-UHFFFAOYSA-N
MW210.25 g/mol
LogP-0.17
Rot. Bonds7

About 3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid

3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid (PubChem CID 102408153) has the molecular formula C7H14O5S and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid
PubChem CID102408153
Molecular FormulaC7H14O5S
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Name3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid
SMILESC=CCOCC(O)CCS(=O)(=O)O
InChIInChI=1S/C7H14O5S/c1-2-4-12-6-7(8)3-5-13(9,10)11/h2,7-8H,1,3-6H2,(H,9,10,11)
InChIKeyTUVHRWVUUMWCIZ-UHFFFAOYSA-N
XLogP-0.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-prop-2-enoxyhex-5-en-2-ol
CID 12963723
bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate
CID 174573548
2-hydroxy-3-prop-2-enoxypropane-1-sulfonate
CID 19842676
4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid
CID 59969160
CID 154701098
CID 154701098
ethenyl 4-hydroxy-5-prop-2-enoxypentanoate
CID 87983588
methane;3-prop-2-enoxypropane-1,2-diol
CID 174709121
potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate
CID 140600230
1-ethoxy-3-prop-2-enoxypropan-2-ol
CID 10953806
3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propane-1,2-diol
CID 54120900
methane;3-prop-2-enoxyprop-1-ene;sulfuric acid
CID 87964358
3,5-dihydroxypentane-1-sulfonic acid
CID 122552680

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid?
The IUPAC name of 3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid (CID 102408153) is 3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid is C=CCOCC(O)CCS(=O)(=O)O.
What is the InChIKey of 3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid?
The InChIKey is TUVHRWVUUMWCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5S/c1-2-4-12-6-7(8)3-5-13(9,10)11/h2,7-8H,1,3-6H2,(H,9,10,11).
What are the key properties of 3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid?
3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid has a molecular weight of 210.25 g/mol, XLogP of -0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid is sourced from PubChem (CID 102408153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).