benzenesulfonic acid;benzenesulfonylbenzene

C24H22O8S3 — CID 19733525

IUPACbenzenesulfonic acid;benzenesulfonylbenzene
SMILESO=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10O2S.2C6H6O3S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*7-10(8,9)6-4-2-1-3-5-6/h1-10H;2*1-5H,(H,7,8,9)
InChIKeyJIROUWMSRKKAED-UHFFFAOYSA-N
MW534.63 g/mol
LogP4.39
Rot. Bonds4

About benzenesulfonic acid;benzenesulfonylbenzene

benzenesulfonic acid;benzenesulfonylbenzene (PubChem CID 19733525) has the molecular formula C24H22O8S3 and a molecular weight of 534.63 g/mol. Its IUPAC name is benzenesulfonic acid;benzenesulfonylbenzene.

Molecular Properties

Compound Namebenzenesulfonic acid;benzenesulfonylbenzene
PubChem CID19733525
Molecular FormulaC24H22O8S3
Molecular Weight534.63 g/mol
Exact Mass534.05
IUPAC Namebenzenesulfonic acid;benzenesulfonylbenzene
SMILESO=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10O2S.2C6H6O3S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*7-10(8,9)6-4-2-1-3-5-6/h1-10H;2*1-5H,(H,7,8,9)
InChIKeyJIROUWMSRKKAED-UHFFFAOYSA-N
XLogP4.39
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 54.39
H-Bond Donors ≤ 52
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;benzenesulfonylbenzene?
The IUPAC name of benzenesulfonic acid;benzenesulfonylbenzene (CID 19733525) is benzenesulfonic acid;benzenesulfonylbenzene.
What is the SMILES notation for benzenesulfonic acid;benzenesulfonylbenzene?
The canonical SMILES for benzenesulfonic acid;benzenesulfonylbenzene is O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.O=S(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;benzenesulfonylbenzene?
The InChIKey is JIROUWMSRKKAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S.2C6H6O3S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*7-10(8,9)6-4-2-1-3-5-6/h1-10H;2*1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;benzenesulfonylbenzene?
benzenesulfonic acid;benzenesulfonylbenzene has a molecular weight of 534.63 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;benzenesulfonylbenzene is sourced from PubChem (CID 19733525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).