benzenesulfonic acid;hydrate

C6H8O4S — CID 15619088

IUPACbenzenesulfonic acid;hydrate
SMILESO.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.H2O/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);1H2
InChIKeyMVIOINXPSFUJEN-UHFFFAOYSA-N
MW176.19 g/mol
LogP0.11
Rot. Bonds1

About benzenesulfonic acid;hydrate

benzenesulfonic acid;hydrate (PubChem CID 15619088) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is benzenesulfonic acid;hydrate.

Molecular Properties

Compound Namebenzenesulfonic acid;hydrate
PubChem CID15619088
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Namebenzenesulfonic acid;hydrate
SMILESO.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.H2O/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);1H2
InChIKeyMVIOINXPSFUJEN-UHFFFAOYSA-N
XLogP0.11
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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;hydrate?
The IUPAC name of benzenesulfonic acid;hydrate (CID 15619088) is benzenesulfonic acid;hydrate.
What is the SMILES notation for benzenesulfonic acid;hydrate?
The canonical SMILES for benzenesulfonic acid;hydrate is O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;hydrate?
The InChIKey is MVIOINXPSFUJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.H2O/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);1H2.
What are the key properties of benzenesulfonic acid;hydrate?
benzenesulfonic acid;hydrate has a molecular weight of 176.19 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;hydrate is sourced from PubChem (CID 15619088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).