2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid

C10H28O12S3 — CID 86744882

IUPAC2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid
SMILESCCCC(CO)(CO)CO.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C7H16O3.3CH4O3S/c1-2-3-7(4-8,5-9)6-10;3*1-5(2,3)4/h8-10H,2-6H2,1H3;3*1H3,(H,2,3,4)
InChIKeyOWKLXMZHQUGIBC-UHFFFAOYSA-N
MW436.52 g/mol
LogP-1.74
Rot. Bonds5

About 2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid

2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid (PubChem CID 86744882) has the molecular formula C10H28O12S3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid
PubChem CID86744882
Molecular FormulaC10H28O12S3
Molecular Weight436.52 g/mol
Exact Mass436.07
IUPAC Name2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid
SMILESCCCC(CO)(CO)CO.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C7H16O3.3CH4O3S/c1-2-3-7(4-8,5-9)6-10;3*1-5(2,3)4/h8-10H,2-6H2,1H3;3*1H3,(H,2,3,4)
InChIKeyOWKLXMZHQUGIBC-UHFFFAOYSA-N
XLogP-1.74
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 5-1.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol
CID 79450281
3,3-diethylhexane;2,2-diethylpentan-1-ol
CID 159667667
2,2-bis(sulfanylmethyl)pentan-1-ol
CID 19373302
2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
CID 159748951
2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane
CID 157471595
2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate
CID 87966631
2-pentyl-2-propylpropane-1,3-diol
CID 18188395
2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid
CID 71389262
hex-2-yn-1-ol;methanesulfonic acid
CID 71333230
2,2-dipropylhexan-1-ol;2-ethyl-2-propylhexan-1-ol
CID 23057811
2-(diethylaminomethyl)-2-propylpropane-1,3-diol
CID 21119690
N-[2-ethyl-2-(hydroxymethyl)butyl]propane-1-sulfonamide
CID 103844842

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid?
The IUPAC name of 2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid (CID 86744882) is 2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid.
What is the SMILES notation for 2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid?
The canonical SMILES for 2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid is CCCC(CO)(CO)CO.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid?
The InChIKey is OWKLXMZHQUGIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3.3CH4O3S/c1-2-3-7(4-8,5-9)6-10;3*1-5(2,3)4/h8-10H,2-6H2,1H3;3*1H3,(H,2,3,4).
What are the key properties of 2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid?
2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid has a molecular weight of 436.52 g/mol, XLogP of -1.74, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid is sourced from PubChem (CID 86744882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).