carbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate

C7H16O7S — CID 161459706

IUPACcarbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate
SMILESCOCOCC(CO[O-])S(=O)(=O)[O-].[CH3+].[CH3+]
InChIInChI=1S/C5H12O7S.2CH3/c1-10-4-11-2-5(3-12-6)13(7,8)9;;/h5-6H,2-4H2,1H3,(H,7,8,9);2*1H3/q;2*+1/p-2
InChIKeyWBQBKKZCYYCPBC-UHFFFAOYSA-L
MW244.26 g/mol
LogP-1.29
Rot. Bonds7

About carbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate

carbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate (PubChem CID 161459706) has the molecular formula C7H16O7S and a molecular weight of 244.26 g/mol. Its IUPAC name is carbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate.

Molecular Properties

Compound Namecarbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate
PubChem CID161459706
Molecular FormulaC7H16O7S
Molecular Weight244.26 g/mol
Exact Mass244.06
IUPAC Namecarbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate
SMILESCOCOCC(CO[O-])S(=O)(=O)[O-].[CH3+].[CH3+]
InChIInChI=1S/C5H12O7S.2CH3/c1-10-4-11-2-5(3-12-6)13(7,8)9;;/h5-6H,2-4H2,1H3,(H,7,8,9);2*1H3/q;2*+1/p-2
InChIKeyWBQBKKZCYYCPBC-UHFFFAOYSA-L
XLogP-1.29
TPSA107.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-3-hydroxypropane-2-sulfonate
CID 59080833
methoxy(oxidooxy)methane
CID 102170824
3-(methoxymethoxy)-2-methylpropanal
CID 15597941
1,2,3-tris(methoxymethoxy)propane
CID 54530137
tridecane-6-sulfonate
CID 140615797
bis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid
CID 160850611
1,3-dimethoxypropane-2-sulfonyl chloride
CID 122163174
(2R)-1-(methoxymethoxy)-2,6-dimethylheptane
CID 23636467
bis[4-(methoxymethoxy)butyl] sulfate
CID 139845452
2-[2-[2-(methoxymethoxy)ethoxy]ethoxy]ethyl methanesulfonate
CID 172605839
(2S)-4-bromo-1-(methoxymethoxy)-2-methylbutane
CID 25123023
potassium heptacosane-11-sulfonate
CID 175163230

Frequently Asked Questions

What is the IUPAC name of carbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate?
The IUPAC name of carbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate (CID 161459706) is carbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate.
What is the SMILES notation for carbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate?
The canonical SMILES for carbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate is COCOCC(CO[O-])S(=O)(=O)[O-].[CH3+].[CH3+].
What is the InChIKey of carbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate?
The InChIKey is WBQBKKZCYYCPBC-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H12O7S.2CH3/c1-10-4-11-2-5(3-12-6)13(7,8)9;;/h5-6H,2-4H2,1H3,(H,7,8,9);2*1H3/q;2*+1/p-2.
What are the key properties of carbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate?
carbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate has a molecular weight of 244.26 g/mol, XLogP of -1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;1-(methoxymethoxy)-3-oxidooxypropane-2-sulfonate is sourced from PubChem (CID 161459706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).