2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid

C16H18O5S — CID 87676922

IUPAC2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid
SMILESCc1cccc(S(=O)(=O)O)c1C.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H10O3S.C8H8O2/c1-6-4-3-5-8(7(6)2)12(9,10)11;9-8(10)6-7-4-2-1-3-5-7/h3-5H,1-2H3,(H,9,10,11);1-5H,6H2,(H,9,10)
InChIKeyXMGNBACRXXODQT-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.86
Rot. Bonds3

About 2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid

2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid (PubChem CID 87676922) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid.

Molecular Properties

Compound Name2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid
PubChem CID87676922
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Name2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid
SMILESCc1cccc(S(=O)(=O)O)c1C.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H10O3S.C8H8O2/c1-6-4-3-5-8(7(6)2)12(9,10)11;9-8(10)6-7-4-2-1-3-5-7/h3-5H,1-2H3,(H,9,10,11);1-5H,6H2,(H,9,10)
InChIKeyXMGNBACRXXODQT-UHFFFAOYSA-N
XLogP2.86
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.86
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

acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate
CID 175193876
2,3-dimethylbenzenesulfonic acid;hydrobromide
CID 174797695
CID 173308144
CID 173308144
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate
CID 174592710
acetic acid;2-methylbenzenesulfonic acid
CID 87469588
2-methylbenzenesulfonic acid
CID 6925
2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
CID 174517253
2-phenylacetic acid;silver
CID 50912513
tris(2-phenylacetic acid);rhodium
CID 11168112
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;dihydrate
CID 168967514

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid?
The IUPAC name of 2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid (CID 87676922) is 2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid.
What is the SMILES notation for 2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid?
The canonical SMILES for 2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid is Cc1cccc(S(=O)(=O)O)c1C.O=C(O)Cc1ccccc1.
What is the InChIKey of 2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid?
The InChIKey is XMGNBACRXXODQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.C8H8O2/c1-6-4-3-5-8(7(6)2)12(9,10)11;9-8(10)6-7-4-2-1-3-5-7/h3-5H,1-2H3,(H,9,10,11);1-5H,6H2,(H,9,10).
What are the key properties of 2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid?
2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid has a molecular weight of 322.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid is sourced from PubChem (CID 87676922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).