acetic acid;methanesulfonic acid;propane-1,3-diol

C6H16O7S — CID 87347488

IUPACacetic acid;methanesulfonic acid;propane-1,3-diol
SMILESCC(=O)O.CS(=O)(=O)O.OCCCO
InChIInChI=1S/C3H8O2.C2H4O2.CH4O3S/c4-2-1-3-5;1-2(3)4;1-5(2,3)4/h4-5H,1-3H2;1H3,(H,3,4);1H3,(H,2,3,4)
InChIKeyCBUWNJWESFMKBO-UHFFFAOYSA-N
MW232.25 g/mol
LogP-1.04
Rot. Bonds2

About acetic acid;methanesulfonic acid;propane-1,3-diol

acetic acid;methanesulfonic acid;propane-1,3-diol (PubChem CID 87347488) has the molecular formula C6H16O7S and a molecular weight of 232.25 g/mol. Its IUPAC name is acetic acid;methanesulfonic acid;propane-1,3-diol.

Molecular Properties

Compound Nameacetic acid;methanesulfonic acid;propane-1,3-diol
PubChem CID87347488
Molecular FormulaC6H16O7S
Molecular Weight232.25 g/mol
Exact Mass232.06
IUPAC Nameacetic acid;methanesulfonic acid;propane-1,3-diol
SMILESCC(=O)O.CS(=O)(=O)O.OCCCO
InChIInChI=1S/C3H8O2.C2H4O2.CH4O3S/c4-2-1-3-5;1-2(3)4;1-5(2,3)4/h4-5H,1-3H2;1H3,(H,3,4);1H3,(H,2,3,4)
InChIKeyCBUWNJWESFMKBO-UHFFFAOYSA-N
XLogP-1.04
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;butane-1,4-diol
CID 53446412
acetic acid;azane;butane-1,4-diol
CID 175568117
acetic acid;ethane-1,2-diol;ethanesulfonic acid
CID 87347528
acetic acid;methanesulfonic acid;propanoic acid
CID 87710299
ethanesulfonic acid;propane-1,3-diol
CID 87127973
acetic acid;sulfuric acid
CID 172861121
acetic acid;sulfuric acid
CID 158118264
acetic acid;sulfuric acid
CID 157312003
acetic acid;4-hydroxybutanoic acid
CID 173284712
CID 87972700
CID 87972700
methanesulfonic acid;4-methoxybutan-1-ol
CID 71419271
acetic acid;3-methoxypropan-1-ol
CID 71363248

Frequently Asked Questions

What is the IUPAC name of acetic acid;methanesulfonic acid;propane-1,3-diol?
The IUPAC name of acetic acid;methanesulfonic acid;propane-1,3-diol (CID 87347488) is acetic acid;methanesulfonic acid;propane-1,3-diol.
What is the SMILES notation for acetic acid;methanesulfonic acid;propane-1,3-diol?
The canonical SMILES for acetic acid;methanesulfonic acid;propane-1,3-diol is CC(=O)O.CS(=O)(=O)O.OCCCO.
What is the InChIKey of acetic acid;methanesulfonic acid;propane-1,3-diol?
The InChIKey is CBUWNJWESFMKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.C2H4O2.CH4O3S/c4-2-1-3-5;1-2(3)4;1-5(2,3)4/h4-5H,1-3H2;1H3,(H,3,4);1H3,(H,2,3,4).
What are the key properties of acetic acid;methanesulfonic acid;propane-1,3-diol?
acetic acid;methanesulfonic acid;propane-1,3-diol has a molecular weight of 232.25 g/mol, XLogP of -1.04, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methanesulfonic acid;propane-1,3-diol is sourced from PubChem (CID 87347488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).