3-hydroxy-3-propoxypropane-1-sulfonic acid

C6H14O5S — CID 141264986

IUPAC3-hydroxy-3-propoxypropane-1-sulfonic acid
SMILESCCCOC(O)CCS(=O)(=O)O
InChIInChI=1S/C6H14O5S/c1-2-4-11-6(7)3-5-12(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)
InChIKeyCPRNZAZLYUHEIY-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.01
Rot. Bonds6

About 3-hydroxy-3-propoxypropane-1-sulfonic acid

3-hydroxy-3-propoxypropane-1-sulfonic acid (PubChem CID 141264986) has the molecular formula C6H14O5S and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-hydroxy-3-propoxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-3-propoxypropane-1-sulfonic acid
PubChem CID141264986
Molecular FormulaC6H14O5S
Molecular Weight198.24 g/mol
Exact Mass198.06
IUPAC Name3-hydroxy-3-propoxypropane-1-sulfonic acid
SMILESCCCOC(O)CCS(=O)(=O)O
InChIInChI=1S/C6H14O5S/c1-2-4-11-6(7)3-5-12(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)
InChIKeyCPRNZAZLYUHEIY-UHFFFAOYSA-N
XLogP0.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azanium 3-hydroxy-3-propoxypropane-1-sulfonate
CID 141430507
3-ethoxybutane-1-sulfonic acid
CID 89375212
2-dodecoxy-2-hydroxyethanesulfonic acid
CID 141033814
1-propoxypropan-1-ol;hydrate
CID 174406445
3-amino-4-butoxy-4-oxobutane-1-sulfonic acid
CID 6426990
dimethyltin;1-propoxypropan-1-ol
CID 174652896
3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
CID 87151514
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
3-methoxynonadecane-1-sulfonic acid
CID 18935675
N-[2-[(1S)-1-hydroxybutoxy]ethyl]formamide
CID 118214490
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-propoxypropane-1-sulfonic acid?
The IUPAC name of 3-hydroxy-3-propoxypropane-1-sulfonic acid (CID 141264986) is 3-hydroxy-3-propoxypropane-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-3-propoxypropane-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-3-propoxypropane-1-sulfonic acid is CCCOC(O)CCS(=O)(=O)O.
What is the InChIKey of 3-hydroxy-3-propoxypropane-1-sulfonic acid?
The InChIKey is CPRNZAZLYUHEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S/c1-2-4-11-6(7)3-5-12(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10).
What are the key properties of 3-hydroxy-3-propoxypropane-1-sulfonic acid?
3-hydroxy-3-propoxypropane-1-sulfonic acid has a molecular weight of 198.24 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-propoxypropane-1-sulfonic acid is sourced from PubChem (CID 141264986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).