2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane

C7H18O6S — CID 18381064

IUPAC2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane
SMILESCCOCC.O=S(=O)(O)CC(O)CO
InChIInChI=1S/C4H10O.C3H8O5S/c1-3-5-4-2;4-1-3(5)2-9(6,7)8/h3-4H2,1-2H3;3-5H,1-2H2,(H,6,7,8)
InChIKeyMQBJVUUTKFDJHZ-UHFFFAOYSA-N
MW230.28 g/mol
LogP-0.73
Rot. Bonds5

About 2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane

2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane (PubChem CID 18381064) has the molecular formula C7H18O6S and a molecular weight of 230.28 g/mol. Its IUPAC name is 2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane.

Molecular Properties

Compound Name2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane
PubChem CID18381064
Molecular FormulaC7H18O6S
Molecular Weight230.28 g/mol
Exact Mass230.08
IUPAC Name2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane
SMILESCCOCC.O=S(=O)(O)CC(O)CO
InChIInChI=1S/C4H10O.C3H8O5S/c1-3-5-4-2;4-1-3(5)2-9(6,7)8/h3-4H2,1-2H3;3-5H,1-2H2,(H,6,7,8)
InChIKeyMQBJVUUTKFDJHZ-UHFFFAOYSA-N
XLogP-0.73
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane?
The IUPAC name of 2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane (CID 18381064) is 2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane.
What is the SMILES notation for 2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane?
The canonical SMILES for 2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane is CCOCC.O=S(=O)(O)CC(O)CO.
What is the InChIKey of 2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane?
The InChIKey is MQBJVUUTKFDJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C3H8O5S/c1-3-5-4-2;4-1-3(5)2-9(6,7)8/h3-4H2,1-2H3;3-5H,1-2H2,(H,6,7,8).
What are the key properties of 2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane?
2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane has a molecular weight of 230.28 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropane-1-sulfonic acid;ethoxyethane is sourced from PubChem (CID 18381064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).