benzenesulfonic acid;trihydrate

C12H18O9S2 — CID 57358281

IUPACbenzenesulfonic acid;trihydrate
SMILESO.O.O.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/2C6H6O3S.3H2O/c2*7-10(8,9)6-4-2-1-3-5-6;;;/h2*1-5H,(H,7,8,9);3*1H2
InChIKeyHYSWQRQDKRNNIU-UHFFFAOYSA-N
MW370.40 g/mol
LogP-0.61
Rot. Bonds2

About benzenesulfonic acid;trihydrate

benzenesulfonic acid;trihydrate (PubChem CID 57358281) has the molecular formula C12H18O9S2 and a molecular weight of 370.40 g/mol. Its IUPAC name is benzenesulfonic acid;trihydrate.

Molecular Properties

Compound Namebenzenesulfonic acid;trihydrate
PubChem CID57358281
Molecular FormulaC12H18O9S2
Molecular Weight370.40 g/mol
Exact Mass370.04
IUPAC Namebenzenesulfonic acid;trihydrate
SMILESO.O.O.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/2C6H6O3S.3H2O/c2*7-10(8,9)6-4-2-1-3-5-6;;;/h2*1-5H,(H,7,8,9);3*1H2
InChIKeyHYSWQRQDKRNNIU-UHFFFAOYSA-N
XLogP-0.61
TPSA203.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;trihydrate?
The IUPAC name of benzenesulfonic acid;trihydrate (CID 57358281) is benzenesulfonic acid;trihydrate.
What is the SMILES notation for benzenesulfonic acid;trihydrate?
The canonical SMILES for benzenesulfonic acid;trihydrate is O.O.O.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;trihydrate?
The InChIKey is HYSWQRQDKRNNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O3S.3H2O/c2*7-10(8,9)6-4-2-1-3-5-6;;;/h2*1-5H,(H,7,8,9);3*1H2.
What are the key properties of benzenesulfonic acid;trihydrate?
benzenesulfonic acid;trihydrate has a molecular weight of 370.40 g/mol, XLogP of -0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;trihydrate is sourced from PubChem (CID 57358281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).