2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid

C8H22O8S2 — CID 71389262

IUPAC2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid
SMILESCCC(C)(CO)CO.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C6H14O2.2CH4O3S/c1-3-6(2,4-7)5-8;2*1-5(2,3)4/h7-8H,3-5H2,1-2H3;2*1H3,(H,2,3,4)
InChIKeyLAFORTRIUHCOIC-UHFFFAOYSA-N
MW310.39 g/mol
LogP-0.60
Rot. Bonds3

About 2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid

2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid (PubChem CID 71389262) has the molecular formula C8H22O8S2 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid.

Molecular Properties

Compound Name2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid
PubChem CID71389262
Molecular FormulaC8H22O8S2
Molecular Weight310.39 g/mol
Exact Mass310.08
IUPAC Name2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid
SMILESCCC(C)(CO)CO.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C6H14O2.2CH4O3S/c1-3-6(2,4-7)5-8;2*1-5(2,3)4/h7-8H,3-5H2,1-2H3;2*1H3,(H,2,3,4)
InChIKeyLAFORTRIUHCOIC-UHFFFAOYSA-N
XLogP-0.60
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-ethyl-2-methylpropane-1,3-diol
CID 71375567
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CID 160705274
2-aminobutan-2-ol;methanesulfonic acid;hydrochloride
CID 174426895
4-amino-2-ethyl-2-methylbutan-1-ol
CID 105427654
tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 160534419
(2S)-2-ethyl-2-methylbutane-1,4-diol
CID 89138945
2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid
CID 86744882
2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 118432348
1-amino-2-methylbutan-2-ol;methanesulfonic acid
CID 20512871
2,9-diethyl-2,9-dimethyldecane-1,10-diol
CID 3069679
2,11-diethyl-2,11-dimethyldodecane-1,12-diol
CID 3069683
2-(hydroxymethyl)-2-methyl-N-methylsulfonylbutanamide
CID 174355180

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid?
The IUPAC name of 2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid (CID 71389262) is 2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid.
What is the SMILES notation for 2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid?
The canonical SMILES for 2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid is CCC(C)(CO)CO.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid?
The InChIKey is LAFORTRIUHCOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.2CH4O3S/c1-3-6(2,4-7)5-8;2*1-5(2,3)4/h7-8H,3-5H2,1-2H3;2*1H3,(H,2,3,4).
What are the key properties of 2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid?
2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid has a molecular weight of 310.39 g/mol, XLogP of -0.60, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid is sourced from PubChem (CID 71389262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).