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

C7H14O5S — CID 174367736

IUPAC2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid
SMILESC=CCOC(C(O)CC)S(=O)(=O)O
InChIInChI=1S/C7H14O5S/c1-3-5-12-7(6(8)4-2)13(9,10)11/h3,6-8H,1,4-5H2,2H3,(H,9,10,11)
InChIKeyODQUTBHENDNLRT-UHFFFAOYSA-N
MW210.25 g/mol
LogP0.17
Rot. Bonds6

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

2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid (PubChem CID 174367736) has the molecular formula C7H14O5S and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid
PubChem CID174367736
Molecular FormulaC7H14O5S
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Name2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid
SMILESC=CCOC(C(O)CC)S(=O)(=O)O
InChIInChI=1S/C7H14O5S/c1-3-5-12-7(6(8)4-2)13(9,10)11/h3,6-8H,1,4-5H2,2H3,(H,9,10,11)
InChIKeyODQUTBHENDNLRT-UHFFFAOYSA-N
XLogP0.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid
CID 91002893
sodium;hydride;2-hydroxy-3-prop-2-enoxybutane-1-sulfonic acid
CID 174494708
hydroxy-methyl-bis(prop-2-enoxy)phosphanium
CID 174720559
2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid
CID 87151518
1-prop-2-enoxypropyl acetate
CID 142726831
azane;3-ethoxyprop-1-ene;sulfuric acid
CID 175196080
but-1-ene;1-pentoxypropane-1-sulfonic acid
CID 174804840
prop-2-enoxy 2-hydroxybutane-1-sulfonate
CID 175563350
3-(1-ethoxyethoxy)prop-1-ene;sulfuryl difluoride
CID 161465495
1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid
CID 156540414
3-prop-2-enoxybutane-1,2-diol
CID 14859753
pent-1-en-3-yl hydrogen sulfate
CID 87155299

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid (CID 174367736) is 2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid is C=CCOC(C(O)CC)S(=O)(=O)O.
What is the InChIKey of 2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid?
The InChIKey is ODQUTBHENDNLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5S/c1-3-5-12-7(6(8)4-2)13(9,10)11/h3,6-8H,1,4-5H2,2H3,(H,9,10,11).
What are the key properties of 2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid?
2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid has a molecular weight of 210.25 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid is sourced from PubChem (CID 174367736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).