2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid

C6H14O7S2 — CID 58983862

IUPAC2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid
SMILESCOCC(C)(CS(=O)(=O)O)CS(=O)(=O)O
InChIInChI=1S/C6H14O7S2/c1-6(3-13-2,4-14(7,8)9)5-15(10,11)12/h3-5H2,1-2H3,(H,7,8,9)(H,10,11,12)
InChIKeyKJHANBHHMHLXSS-UHFFFAOYSA-N
MW262.30 g/mol
LogP-0.59
Rot. Bonds6

About 2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid

2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid (PubChem CID 58983862) has the molecular formula C6H14O7S2 and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid.

Molecular Properties

Compound Name2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid
PubChem CID58983862
Molecular FormulaC6H14O7S2
Molecular Weight262.30 g/mol
Exact Mass262.02
IUPAC Name2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid
SMILESCOCC(C)(CS(=O)(=O)O)CS(=O)(=O)O
InChIInChI=1S/C6H14O7S2/c1-6(3-13-2,4-14(7,8)9)5-15(10,11)12/h3-5H2,1-2H3,(H,7,8,9)(H,10,11,12)
InChIKeyKJHANBHHMHLXSS-UHFFFAOYSA-N
XLogP-0.59
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
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-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid?
The IUPAC name of 2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid (CID 58983862) is 2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid.
What is the SMILES notation for 2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid?
The canonical SMILES for 2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid is COCC(C)(CS(=O)(=O)O)CS(=O)(=O)O.
What is the InChIKey of 2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid?
The InChIKey is KJHANBHHMHLXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O7S2/c1-6(3-13-2,4-14(7,8)9)5-15(10,11)12/h3-5H2,1-2H3,(H,7,8,9)(H,10,11,12).
What are the key properties of 2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid?
2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid has a molecular weight of 262.30 g/mol, XLogP of -0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-2-methylpropane-1,3-disulfonic acid is sourced from PubChem (CID 58983862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).