3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid

C15H20O7S — CID 90828925

IUPAC3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(OC1CCCCO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20O7S/c16-23(17,18)8-6-12(22-15-3-1-2-7-19-15)11-4-5-13-14(9-11)21-10-20-13/h4-5,9,12,15H,1-3,6-8,10H2,(H,16,17,18)
InChIKeyPJIWRGRDCOBASQ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.28
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid

3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid (PubChem CID 90828925) has the molecular formula C15H20O7S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
PubChem CID90828925
Molecular FormulaC15H20O7S
Molecular Weight344.39 g/mol
Exact Mass344.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(OC1CCCCO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20O7S/c16-23(17,18)8-6-12(22-15-3-1-2-7-19-15)11-4-5-13-14(9-11)21-10-20-13/h4-5,9,12,15H,1-3,6-8,10H2,(H,16,17,18)
InChIKeyPJIWRGRDCOBASQ-UHFFFAOYSA-N
XLogP2.28
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
CID 18003674
[1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate
CID 11221249
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
CID 18003711
[6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate
CID 171076710
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
CID 18003721
sodium;2-[1-(1,3-benzodioxol-5-yl)ethylsulfanyl]ethanesulfonic acid;hydride
CID 173350915
6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol
CID 171077010
(2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol
CID 118658427
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
CID 43334684
1-(1,3-benzodioxol-5-yl)-2-cyclopentyloxyethanamine
CID 16796104

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid (CID 90828925) is 3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid is O=S(=O)(O)CCC(OC1CCCCO1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid?
The InChIKey is PJIWRGRDCOBASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7S/c16-23(17,18)8-6-12(22-15-3-1-2-7-19-15)11-4-5-13-14(9-11)21-10-20-13/h4-5,9,12,15H,1-3,6-8,10H2,(H,16,17,18).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid?
3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid has a molecular weight of 344.39 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid is sourced from PubChem (CID 90828925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).