3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate

C10H11O6S- — CID 20593635

IUPAC3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C10H12O6S/c11-17(12,13)5-1-4-14-8-2-3-9-10(6-8)16-7-15-9/h2-3,6H,1,4-5,7H2,(H,11,12,13)/p-1
InChIKeyUOONKQWWFQMMBW-UHFFFAOYSA-M
MW259.26 g/mol
LogP0.73
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate

3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate (PubChem CID 20593635) has the molecular formula C10H11O6S- and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
PubChem CID20593635
Molecular FormulaC10H11O6S-
Molecular Weight259.26 g/mol
Exact Mass259.03
IUPAC Name3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C10H12O6S/c11-17(12,13)5-1-4-14-8-2-3-9-10(6-8)16-7-15-9/h2-3,6H,1,4-5,7H2,(H,11,12,13)/p-1
InChIKeyUOONKQWWFQMMBW-UHFFFAOYSA-M
XLogP0.73
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide
CID 16884230
3-(1,3-benzodioxol-5-yloxy)-N-cyclopropylpropane-1-sulfonamide
CID 16884275
3-(1,3-benzodioxol-5-yloxy)-N,N-bis(prop-2-enyl)propane-1-sulfonamide
CID 16884291
3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide
CID 25280640
1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine
CID 16884211
4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde
CID 16884285
3-(1,3-benzodioxol-5-yloxy)-N-[(4-fluorophenyl)methyl]propane-1-sulfonamide
CID 16884247
1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine
CID 16884222
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002
5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole
CID 60593329

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate (CID 20593635) is 3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate is O=S(=O)([O-])CCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate?
The InChIKey is UOONKQWWFQMMBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O6S/c11-17(12,13)5-1-4-14-8-2-3-9-10(6-8)16-7-15-9/h2-3,6H,1,4-5,7H2,(H,11,12,13)/p-1.
What are the key properties of 3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate?
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate has a molecular weight of 259.26 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate is sourced from PubChem (CID 20593635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).