1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine

C9H23NO12S4 — CID 159958295

IUPAC1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine
SMILESCCS(=O)(=O)CCOSOOO.CNCCS(=O)(=O)CCOSOOO
InChIInChI=1S/C5H13NO6S2.C4H10O6S2/c1-6-2-4-14(8,9)5-3-10-13-12-11-7;1-2-12(6,7)4-3-8-11-10-9-5/h6-7H,2-5H2,1H3;5H,2-4H2,1H3
InChIKeyOCZMOXYCUKVUHH-UHFFFAOYSA-N
MW465.55 g/mol
LogP0.04
Rot. Bonds16

About 1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine

1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine (PubChem CID 159958295) has the molecular formula C9H23NO12S4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine.

Molecular Properties

Compound Name1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine
PubChem CID159958295
Molecular FormulaC9H23NO12S4
Molecular Weight465.55 g/mol
Exact Mass465.01
IUPAC Name1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine
SMILESCCS(=O)(=O)CCOSOOO.CNCCS(=O)(=O)CCOSOOO
InChIInChI=1S/C5H13NO6S2.C4H10O6S2/c1-6-2-4-14(8,9)5-3-10-13-12-11-7;1-2-12(6,7)4-3-8-11-10-9-5/h6-7H,2-5H2,1H3;5H,2-4H2,1H3
InChIKeyOCZMOXYCUKVUHH-UHFFFAOYSA-N
XLogP0.04
TPSA176.15 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine?
The IUPAC name of 1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine (CID 159958295) is 1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine.
What is the SMILES notation for 1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine?
The canonical SMILES for 1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine is CCS(=O)(=O)CCOSOOO.CNCCS(=O)(=O)CCOSOOO.
What is the InChIKey of 1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine?
The InChIKey is OCZMOXYCUKVUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO6S2.C4H10O6S2/c1-6-2-4-14(8,9)5-3-10-13-12-11-7;1-2-12(6,7)4-3-8-11-10-9-5/h6-7H,2-5H2,1H3;5H,2-4H2,1H3.
What are the key properties of 1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine?
1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine has a molecular weight of 465.55 g/mol, XLogP of 0.04, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-2-(trioxidanylsulfanyloxy)ethane;N-methyl-2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethanamine is sourced from PubChem (CID 159958295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).