benzenesulfonic acid;benzylbenzene

C19H18O3S — CID 18989090

IUPACbenzenesulfonic acid;benzylbenzene
SMILESO=S(=O)(O)c1ccccc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C6H6O3S/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;7-10(8,9)6-4-2-1-3-5-6/h1-10H,11H2;1-5H,(H,7,8,9)
InChIKeyZVASYKISLGTBBY-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.21
Rot. Bonds3

About benzenesulfonic acid;benzylbenzene

benzenesulfonic acid;benzylbenzene (PubChem CID 18989090) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is benzenesulfonic acid;benzylbenzene.

Molecular Properties

Compound Namebenzenesulfonic acid;benzylbenzene
PubChem CID18989090
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Namebenzenesulfonic acid;benzylbenzene
SMILESO=S(=O)(O)c1ccccc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C6H6O3S/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;7-10(8,9)6-4-2-1-3-5-6/h1-10H,11H2;1-5H,(H,7,8,9)
InChIKeyZVASYKISLGTBBY-UHFFFAOYSA-N
XLogP4.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.21
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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Related Compounds

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CID 161208956
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CID 6713682
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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;benzylbenzene?
The IUPAC name of benzenesulfonic acid;benzylbenzene (CID 18989090) is benzenesulfonic acid;benzylbenzene.
What is the SMILES notation for benzenesulfonic acid;benzylbenzene?
The canonical SMILES for benzenesulfonic acid;benzylbenzene is O=S(=O)(O)c1ccccc1.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzenesulfonic acid;benzylbenzene?
The InChIKey is ZVASYKISLGTBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C6H6O3S/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;7-10(8,9)6-4-2-1-3-5-6/h1-10H,11H2;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;benzylbenzene?
benzenesulfonic acid;benzylbenzene has a molecular weight of 326.42 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;benzylbenzene is sourced from PubChem (CID 18989090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).