benzenesulfonic acid;benzoic acid;ethane-1,2-diol

C15H18O7S — CID 90415206

IUPACbenzenesulfonic acid;benzoic acid;ethane-1,2-diol
SMILESO=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1.OCCO
InChIInChI=1S/C7H6O2.C6H6O3S.C2H6O2/c8-7(9)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6;3-1-2-4/h1-5H,(H,8,9);1-5H,(H,7,8,9);3-4H,1-2H2
InChIKeyPRNIDFONXBOYDK-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.29
Rot. Bonds3

About benzenesulfonic acid;benzoic acid;ethane-1,2-diol

benzenesulfonic acid;benzoic acid;ethane-1,2-diol (PubChem CID 90415206) has the molecular formula C15H18O7S and a molecular weight of 342.37 g/mol. Its IUPAC name is benzenesulfonic acid;benzoic acid;ethane-1,2-diol.

Molecular Properties

Compound Namebenzenesulfonic acid;benzoic acid;ethane-1,2-diol
PubChem CID90415206
Molecular FormulaC15H18O7S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Namebenzenesulfonic acid;benzoic acid;ethane-1,2-diol
SMILESO=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1.OCCO
InChIInChI=1S/C7H6O2.C6H6O3S.C2H6O2/c8-7(9)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6;3-1-2-4/h1-5H,(H,8,9);1-5H,(H,7,8,9);3-4H,1-2H2
InChIKeyPRNIDFONXBOYDK-UHFFFAOYSA-N
XLogP1.29
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.29
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

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;benzoic acid;ethane-1,2-diol?
The IUPAC name of benzenesulfonic acid;benzoic acid;ethane-1,2-diol (CID 90415206) is benzenesulfonic acid;benzoic acid;ethane-1,2-diol.
What is the SMILES notation for benzenesulfonic acid;benzoic acid;ethane-1,2-diol?
The canonical SMILES for benzenesulfonic acid;benzoic acid;ethane-1,2-diol is O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1.OCCO.
What is the InChIKey of benzenesulfonic acid;benzoic acid;ethane-1,2-diol?
The InChIKey is PRNIDFONXBOYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H6O3S.C2H6O2/c8-7(9)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6;3-1-2-4/h1-5H,(H,8,9);1-5H,(H,7,8,9);3-4H,1-2H2.
What are the key properties of benzenesulfonic acid;benzoic acid;ethane-1,2-diol?
benzenesulfonic acid;benzoic acid;ethane-1,2-diol has a molecular weight of 342.37 g/mol, XLogP of 1.29, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;benzoic acid;ethane-1,2-diol is sourced from PubChem (CID 90415206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).