benzenesulfonic acid;propane-1,2,3-triol

C15H20O9S2 — CID 159365881

IUPACbenzenesulfonic acid;propane-1,2,3-triol
SMILESO=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.OCC(O)CO
InChIInChI=1S/2C6H6O3S.C3H8O3/c2*7-10(8,9)6-4-2-1-3-5-6;4-1-3(6)2-5/h2*1-5H,(H,7,8,9);3-6H,1-2H2
InChIKeyLJCWOBGTNYJTLB-UHFFFAOYSA-N
MW408.45 g/mol
LogP0.20
Rot. Bonds4

About benzenesulfonic acid;propane-1,2,3-triol

benzenesulfonic acid;propane-1,2,3-triol (PubChem CID 159365881) has the molecular formula C15H20O9S2 and a molecular weight of 408.45 g/mol. Its IUPAC name is benzenesulfonic acid;propane-1,2,3-triol.

Molecular Properties

Compound Namebenzenesulfonic acid;propane-1,2,3-triol
PubChem CID159365881
Molecular FormulaC15H20O9S2
Molecular Weight408.45 g/mol
Exact Mass408.05
IUPAC Namebenzenesulfonic acid;propane-1,2,3-triol
SMILESO=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.OCC(O)CO
InChIInChI=1S/2C6H6O3S.C3H8O3/c2*7-10(8,9)6-4-2-1-3-5-6;4-1-3(6)2-5/h2*1-5H,(H,7,8,9);3-6H,1-2H2
InChIKeyLJCWOBGTNYJTLB-UHFFFAOYSA-N
XLogP0.20
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,2-Ethanediol, 1,2-dibenzenesulfonate
CID 220449
Pentaerythritol, dibenzenesulfonate
CID 200712
2-Hydroxyethyl benzenesulfonate
CID 249158
1,2,3-Propanetriol, 1-benzenesulfonate
CID 87113952
Pentaerythritol benzenesulfonate
CID 87529040
2-Hydroxypropyl benzenesulfonate
CID 134996259
Benzenesulfonic acid sesquihydrate
CID 57358281
2,3-Dihydroxypropyl 4-fluorobenzenesulfonate
CID 85667538
[3-(Benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate
CID 89439502
Benzenesulfonic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol
CID 90415658
(R)-2,3-dihydroxy-2-methylpropyl benzenesulfonate
CID 166174479
(1R,2S)-2-hydroxycyclohexyl benzenesulfonate
CID 166174485

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;propane-1,2,3-triol?
The IUPAC name of benzenesulfonic acid;propane-1,2,3-triol (CID 159365881) is benzenesulfonic acid;propane-1,2,3-triol.
What is the SMILES notation for benzenesulfonic acid;propane-1,2,3-triol?
The canonical SMILES for benzenesulfonic acid;propane-1,2,3-triol is O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.OCC(O)CO.
What is the InChIKey of benzenesulfonic acid;propane-1,2,3-triol?
The InChIKey is LJCWOBGTNYJTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O3S.C3H8O3/c2*7-10(8,9)6-4-2-1-3-5-6;4-1-3(6)2-5/h2*1-5H,(H,7,8,9);3-6H,1-2H2.
What are the key properties of benzenesulfonic acid;propane-1,2,3-triol?
benzenesulfonic acid;propane-1,2,3-triol has a molecular weight of 408.45 g/mol, XLogP of 0.20, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;propane-1,2,3-triol is sourced from PubChem (CID 159365881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).