3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid

C6H12O5S2 — CID 57246058

IUPAC3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
SMILESCC(S)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C6H12O5S2/c1-5(12)6(7)11-3-2-4-13(8,9)10/h5,12H,2-4H2,1H3,(H,8,9,10)
InChIKeyRZJTZGNMTCFQMQ-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.13
Rot. Bonds5

About 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid

3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid (PubChem CID 57246058) has the molecular formula C6H12O5S2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
PubChem CID57246058
Molecular FormulaC6H12O5S2
Molecular Weight228.29 g/mol
Exact Mass228.01
IUPAC Name3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
SMILESCC(S)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C6H12O5S2/c1-5(12)6(7)11-3-2-4-13(8,9)10/h5,12H,2-4H2,1H3,(H,8,9,10)
InChIKeyRZJTZGNMTCFQMQ-UHFFFAOYSA-N
XLogP0.13
TPSA80.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(ethoxysulfinyl)propanoate
CID 3064500
Ethyl 3-(chlorosulfonyl)propanoate
CID 4128467
3-Methoxy-3-oxopropane-1-sulfinic acid
CID 11469356
1-Methoxy-1-oxo-2-propanesulfonic acid
CID 425518
1-Ethoxy-1-oxo-2-propanesulfonic acid
CID 425520
3-Methoxy-3-oxopropane-1-sulfonic acid
CID 54514420
Propyl 3-(chlorosulfonyl)propanoate
CID 43350782
beta-Sulfopropionic anhydride
CID 13352151
3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid
CID 118517375
2-Fluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid
CID 87128517
1-Ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
CID 90268260
2-(2,2-Dimethylpropanoyloxy)-1-fluoroethanesulfonic acid
CID 90268319

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid (CID 57246058) is 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid is CC(S)C(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid?
The InChIKey is RZJTZGNMTCFQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S2/c1-5(12)6(7)11-3-2-4-13(8,9)10/h5,12H,2-4H2,1H3,(H,8,9,10).
What are the key properties of 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid?
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid has a molecular weight of 228.29 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 57246058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).