2,2-diphenylacetic acid;4-methylbenzenesulfonic acid

C21H20O5S — CID 174514296

IUPAC2,2-diphenylacetic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O2.C7H8O3S/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,13H,(H,15,16);2-5H,1H3,(H,8,9,10)
InChIKeySMOJDJWDHQTFDB-UHFFFAOYSA-N
MW384.45 g/mol
LogP4.14
Rot. Bonds4

About 2,2-diphenylacetic acid;4-methylbenzenesulfonic acid

2,2-diphenylacetic acid;4-methylbenzenesulfonic acid (PubChem CID 174514296) has the molecular formula C21H20O5S and a molecular weight of 384.45 g/mol. Its IUPAC name is 2,2-diphenylacetic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2,2-diphenylacetic acid;4-methylbenzenesulfonic acid
PubChem CID174514296
Molecular FormulaC21H20O5S
Molecular Weight384.45 g/mol
Exact Mass384.10
IUPAC Name2,2-diphenylacetic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O2.C7H8O3S/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,13H,(H,15,16);2-5H,1H3,(H,8,9,10)
InChIKeySMOJDJWDHQTFDB-UHFFFAOYSA-N
XLogP4.14
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 6371597
CID 6371597
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CID 174648923
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Frequently Asked Questions

What is the IUPAC name of 2,2-diphenylacetic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 2,2-diphenylacetic acid;4-methylbenzenesulfonic acid (CID 174514296) is 2,2-diphenylacetic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2,2-diphenylacetic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 2,2-diphenylacetic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-diphenylacetic acid;4-methylbenzenesulfonic acid?
The InChIKey is SMOJDJWDHQTFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C7H8O3S/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,13H,(H,15,16);2-5H,1H3,(H,8,9,10).
What are the key properties of 2,2-diphenylacetic acid;4-methylbenzenesulfonic acid?
2,2-diphenylacetic acid;4-methylbenzenesulfonic acid has a molecular weight of 384.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenylacetic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174514296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).