ethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide

C10H24O8S2 — CID 158132781

IUPACethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide
SMILESCCO.CCOCCCS(=O)(=O)O.O=S1(=O)CCCO1
InChIInChI=1S/C5H12O4S.C3H6O3S.C2H6O/c1-2-9-4-3-5-10(6,7)8;4-7(5)3-1-2-6-7;1-2-3/h2-5H2,1H3,(H,6,7,8);1-3H2;3H,2H2,1H3
InChIKeyFSZDYJNRVKMHCG-UHFFFAOYSA-N
MW336.43 g/mol
LogP0.04
Rot. Bonds5

About ethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide

ethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide (PubChem CID 158132781) has the molecular formula C10H24O8S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide.

Molecular Properties

Compound Nameethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide
PubChem CID158132781
Molecular FormulaC10H24O8S2
Molecular Weight336.43 g/mol
Exact Mass336.09
IUPAC Nameethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide
SMILESCCO.CCOCCCS(=O)(=O)O.O=S1(=O)CCCO1
InChIInChI=1S/C5H12O4S.C3H6O3S.C2H6O/c1-2-9-4-3-5-10(6,7)8;4-7(5)3-1-2-6-7;1-2-3/h2-5H2,1H3,(H,6,7,8);1-3H2;3H,2H2,1H3
InChIKeyFSZDYJNRVKMHCG-UHFFFAOYSA-N
XLogP0.04
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide?
The IUPAC name of ethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide (CID 158132781) is ethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide.
What is the SMILES notation for ethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide?
The canonical SMILES for ethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide is CCO.CCOCCCS(=O)(=O)O.O=S1(=O)CCCO1.
What is the InChIKey of ethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide?
The InChIKey is FSZDYJNRVKMHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S.C3H6O3S.C2H6O/c1-2-9-4-3-5-10(6,7)8;4-7(5)3-1-2-6-7;1-2-3/h2-5H2,1H3,(H,6,7,8);1-3H2;3H,2H2,1H3.
What are the key properties of ethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide?
ethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide has a molecular weight of 336.43 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide is sourced from PubChem (CID 158132781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).