benzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate

C15H18O8S2 — CID 87652998

IUPACbenzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate
SMILESO=S(=O)(O)c1ccccc1.O=S(=O)(OCC(O)CO)c1ccccc1
InChIInChI=1S/C9H12O5S.C6H6O3S/c10-6-8(11)7-14-15(12,13)9-4-2-1-3-5-9;7-10(8,9)6-4-2-1-3-5-6/h1-5,8,10-11H,6-7H2;1-5H,(H,7,8,9)
InChIKeyXQQTZQNMXGXXOD-UHFFFAOYSA-N
MW390.44 g/mol
LogP0.68
Rot. Bonds6

About benzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate

benzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate (PubChem CID 87652998) has the molecular formula C15H18O8S2 and a molecular weight of 390.44 g/mol. Its IUPAC name is benzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate.

Molecular Properties

Compound Namebenzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate
PubChem CID87652998
Molecular FormulaC15H18O8S2
Molecular Weight390.44 g/mol
Exact Mass390.04
IUPAC Namebenzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate
SMILESO=S(=O)(O)c1ccccc1.O=S(=O)(OCC(O)CO)c1ccccc1
InChIInChI=1S/C9H12O5S.C6H6O3S/c10-6-8(11)7-14-15(12,13)9-4-2-1-3-5-9;7-10(8,9)6-4-2-1-3-5-6/h1-5,8,10-11H,6-7H2;1-5H,(H,7,8,9)
InChIKeyXQQTZQNMXGXXOD-UHFFFAOYSA-N
XLogP0.68
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate?
The IUPAC name of benzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate (CID 87652998) is benzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate.
What is the SMILES notation for benzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate?
The canonical SMILES for benzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate is O=S(=O)(O)c1ccccc1.O=S(=O)(OCC(O)CO)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate?
The InChIKey is XQQTZQNMXGXXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S.C6H6O3S/c10-6-8(11)7-14-15(12,13)9-4-2-1-3-5-9;7-10(8,9)6-4-2-1-3-5-6/h1-5,8,10-11H,6-7H2;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate?
benzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate has a molecular weight of 390.44 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2,3-dihydroxypropyl benzenesulfonate is sourced from PubChem (CID 87652998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).