benzenesulfonic acid;phthalic acid

C22H18O11S — CID 175224750

IUPACbenzenesulfonic acid;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/2C8H6O4.C6H6O3S/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;7-10(8,9)6-4-2-1-3-5-6/h2*1-4H,(H,9,10)(H,11,12);1-5H,(H,7,8,9)
InChIKeyDOHOUAZHPYZNED-UHFFFAOYSA-N
MW490.44 g/mol
LogP3.10
Rot. Bonds5

About benzenesulfonic acid;phthalic acid

benzenesulfonic acid;phthalic acid (PubChem CID 175224750) has the molecular formula C22H18O11S and a molecular weight of 490.44 g/mol. Its IUPAC name is benzenesulfonic acid;phthalic acid.

Molecular Properties

Compound Namebenzenesulfonic acid;phthalic acid
PubChem CID175224750
Molecular FormulaC22H18O11S
Molecular Weight490.44 g/mol
Exact Mass490.06
IUPAC Namebenzenesulfonic acid;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/2C8H6O4.C6H6O3S/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;7-10(8,9)6-4-2-1-3-5-6/h2*1-4H,(H,9,10)(H,11,12);1-5H,(H,7,8,9)
InChIKeyDOHOUAZHPYZNED-UHFFFAOYSA-N
XLogP3.10
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonic acid;2-carbamoylbenzoic acid
CID 174555047
benzenesulfonic acid
CID 87196622
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
potassium benzenesulfonic acid
CID 19930600
benzenesulfonic acid;silane
CID 175365915
benzenesulfonic acid;manganese
CID 87184776
tricalcium;benzenesulfonic acid;hydride
CID 173198982
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
dilithium;hydride;phthalic acid
CID 173011412
sodium;hydrogen sulfate;phthalic acid
CID 161196776
acetic acid;benzenesulfonic acid;methanesulfonic acid
CID 23154555
hydron;phthalic acid
CID 67386665

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;phthalic acid?
The IUPAC name of benzenesulfonic acid;phthalic acid (CID 175224750) is benzenesulfonic acid;phthalic acid.
What is the SMILES notation for benzenesulfonic acid;phthalic acid?
The canonical SMILES for benzenesulfonic acid;phthalic acid is O=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;phthalic acid?
The InChIKey is DOHOUAZHPYZNED-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6O4.C6H6O3S/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;7-10(8,9)6-4-2-1-3-5-6/h2*1-4H,(H,9,10)(H,11,12);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;phthalic acid?
benzenesulfonic acid;phthalic acid has a molecular weight of 490.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;phthalic acid is sourced from PubChem (CID 175224750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).