benzenesulfonic acid;2-propylpropane-1,3-diol

C12H20O5S — CID 88719829

IUPACbenzenesulfonic acid;2-propylpropane-1,3-diol
SMILESCCCC(CO)CO.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C6H14O2/c7-10(8,9)6-4-2-1-3-5-6;1-2-3-6(4-7)5-8/h1-5H,(H,7,8,9);6-8H,2-5H2,1H3
InChIKeyBUCWAGPXAYRCOH-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.32
Rot. Bonds5

About benzenesulfonic acid;2-propylpropane-1,3-diol

benzenesulfonic acid;2-propylpropane-1,3-diol (PubChem CID 88719829) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is benzenesulfonic acid;2-propylpropane-1,3-diol.

Molecular Properties

Compound Namebenzenesulfonic acid;2-propylpropane-1,3-diol
PubChem CID88719829
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Namebenzenesulfonic acid;2-propylpropane-1,3-diol
SMILESCCCC(CO)CO.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C6H14O2/c7-10(8,9)6-4-2-1-3-5-6;1-2-3-6(4-7)5-8/h1-5H,(H,7,8,9);6-8H,2-5H2,1H3
InChIKeyBUCWAGPXAYRCOH-UHFFFAOYSA-N
XLogP1.32
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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benzenesulfonic acid;butan-1-ol
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benzenesulfonic acid
CID 87196622
benzenesulfonic acid;propanoic acid
CID 6713682
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CID 19930600
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CID 175365915
benzenesulfonic acid;manganese
CID 87184776
benzenesulfonic acid;benzoic acid;butane-1,2-diol
CID 90416599
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CID 88719615
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CID 158304342

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2-propylpropane-1,3-diol?
The IUPAC name of benzenesulfonic acid;2-propylpropane-1,3-diol (CID 88719829) is benzenesulfonic acid;2-propylpropane-1,3-diol.
What is the SMILES notation for benzenesulfonic acid;2-propylpropane-1,3-diol?
The canonical SMILES for benzenesulfonic acid;2-propylpropane-1,3-diol is CCCC(CO)CO.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;2-propylpropane-1,3-diol?
The InChIKey is BUCWAGPXAYRCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C6H14O2/c7-10(8,9)6-4-2-1-3-5-6;1-2-3-6(4-7)5-8/h1-5H,(H,7,8,9);6-8H,2-5H2,1H3.
What are the key properties of benzenesulfonic acid;2-propylpropane-1,3-diol?
benzenesulfonic acid;2-propylpropane-1,3-diol has a molecular weight of 276.35 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2-propylpropane-1,3-diol is sourced from PubChem (CID 88719829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).