bis(butane-1-sulfonic acid);propane-1,3-diol

C11H28O8S2 — CID 87128692

IUPACbis(butane-1-sulfonic acid);propane-1,3-diol
SMILESCCCCS(=O)(=O)O.CCCCS(=O)(=O)O.OCCCO
InChIInChI=1S/2C4H10O3S.C3H8O2/c2*1-2-3-4-8(5,6)7;4-2-1-3-5/h2*2-4H2,1H3,(H,5,6,7);4-5H,1-3H2
InChIKeyOOGMZRGRNBIKEO-UHFFFAOYSA-N
MW352.47 g/mol
LogP0.71
Rot. Bonds8

About bis(butane-1-sulfonic acid);propane-1,3-diol

bis(butane-1-sulfonic acid);propane-1,3-diol (PubChem CID 87128692) has the molecular formula C11H28O8S2 and a molecular weight of 352.47 g/mol. Its IUPAC name is bis(butane-1-sulfonic acid);propane-1,3-diol.

Molecular Properties

Compound Namebis(butane-1-sulfonic acid);propane-1,3-diol
PubChem CID87128692
Molecular FormulaC11H28O8S2
Molecular Weight352.47 g/mol
Exact Mass352.12
IUPAC Namebis(butane-1-sulfonic acid);propane-1,3-diol
SMILESCCCCS(=O)(=O)O.CCCCS(=O)(=O)O.OCCCO
InChIInChI=1S/2C4H10O3S.C3H8O2/c2*1-2-3-4-8(5,6)7;4-2-1-3-5/h2*2-4H2,1H3,(H,5,6,7);4-5H,1-3H2
InChIKeyOOGMZRGRNBIKEO-UHFFFAOYSA-N
XLogP0.71
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 50.71
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

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CID 172750944
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CID 175272255
ethanesulfonic acid;propane-1,3-diol
CID 87127973
acetic acid;butane-1-sulfonic acid
CID 87107908
tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 160534419
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decane-1-sulfonic acid
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CID 175797293
CID 175797293
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ethanesulfonic acid;pentane
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Frequently Asked Questions

What is the IUPAC name of bis(butane-1-sulfonic acid);propane-1,3-diol?
The IUPAC name of bis(butane-1-sulfonic acid);propane-1,3-diol (CID 87128692) is bis(butane-1-sulfonic acid);propane-1,3-diol.
What is the SMILES notation for bis(butane-1-sulfonic acid);propane-1,3-diol?
The canonical SMILES for bis(butane-1-sulfonic acid);propane-1,3-diol is CCCCS(=O)(=O)O.CCCCS(=O)(=O)O.OCCCO.
What is the InChIKey of bis(butane-1-sulfonic acid);propane-1,3-diol?
The InChIKey is OOGMZRGRNBIKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10O3S.C3H8O2/c2*1-2-3-4-8(5,6)7;4-2-1-3-5/h2*2-4H2,1H3,(H,5,6,7);4-5H,1-3H2.
What are the key properties of bis(butane-1-sulfonic acid);propane-1,3-diol?
bis(butane-1-sulfonic acid);propane-1,3-diol has a molecular weight of 352.47 g/mol, XLogP of 0.71, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butane-1-sulfonic acid);propane-1,3-diol is sourced from PubChem (CID 87128692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).