benzenesulfonic acid;propane-1,2-diol

C15H20O8S2 — CID 90415147

IUPACbenzenesulfonic acid;propane-1,2-diol
SMILESCC(O)CO.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/2C6H6O3S.C3H8O2/c2*7-10(8,9)6-4-2-1-3-5-6;1-3(5)2-4/h2*1-5H,(H,7,8,9);3-5H,2H2,1H3
InChIKeyLVJJSOWQAZNURW-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.23
Rot. Bonds3

About benzenesulfonic acid;propane-1,2-diol

benzenesulfonic acid;propane-1,2-diol (PubChem CID 90415147) has the molecular formula C15H20O8S2 and a molecular weight of 392.45 g/mol. Its IUPAC name is benzenesulfonic acid;propane-1,2-diol.

Molecular Properties

Compound Namebenzenesulfonic acid;propane-1,2-diol
PubChem CID90415147
Molecular FormulaC15H20O8S2
Molecular Weight392.45 g/mol
Exact Mass392.06
IUPAC Namebenzenesulfonic acid;propane-1,2-diol
SMILESCC(O)CO.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/2C6H6O3S.C3H8O2/c2*7-10(8,9)6-4-2-1-3-5-6;1-3(5)2-4/h2*1-5H,(H,7,8,9);3-5H,2H2,1H3
InChIKeyLVJJSOWQAZNURW-UHFFFAOYSA-N
XLogP1.23
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;propane-1,2-diol?
The IUPAC name of benzenesulfonic acid;propane-1,2-diol (CID 90415147) is benzenesulfonic acid;propane-1,2-diol.
What is the SMILES notation for benzenesulfonic acid;propane-1,2-diol?
The canonical SMILES for benzenesulfonic acid;propane-1,2-diol is CC(O)CO.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;propane-1,2-diol?
The InChIKey is LVJJSOWQAZNURW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O3S.C3H8O2/c2*7-10(8,9)6-4-2-1-3-5-6;1-3(5)2-4/h2*1-5H,(H,7,8,9);3-5H,2H2,1H3.
What are the key properties of benzenesulfonic acid;propane-1,2-diol?
benzenesulfonic acid;propane-1,2-diol has a molecular weight of 392.45 g/mol, XLogP of 1.23, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;propane-1,2-diol is sourced from PubChem (CID 90415147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).