2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid

C16H16O7S — CID 174517253

IUPAC2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H8O4.C7H8O3S/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-6-4-2-3-5-7(6)11(8,9)10/h2-4H,1H3,(H,10,11)(H,12,13);2-5H,1H3,(H,8,9,10)
InChIKeyXYTSEWWGFMGZLC-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.63
Rot. Bonds3

About 2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid

2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid (PubChem CID 174517253) has the molecular formula C16H16O7S and a molecular weight of 352.36 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
PubChem CID174517253
Molecular FormulaC16H16O7S
Molecular Weight352.36 g/mol
Exact Mass352.06
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H8O4.C7H8O3S/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-6-4-2-3-5-7(6)11(8,9)10/h2-4H,1H3,(H,10,11)(H,12,13);2-5H,1H3,(H,8,9,10)
InChIKeyXYTSEWWGFMGZLC-UHFFFAOYSA-N
XLogP2.63
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-methylbenzenesulfonic acid
CID 87469588
2-methylbenzenesulfonic acid
CID 6925
2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid
CID 159685426
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
lithium;2-sulfobenzoic acid;chloride
CID 87872456
2-methylbenzenesulfonic acid;sulfur trioxide
CID 158380582
2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid
CID 174395609
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate
CID 175193876
benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)
CID 175309354

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid (CID 174517253) is 2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid is Cc1c(C(=O)O)cccc1C(=O)O.Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid?
The InChIKey is XYTSEWWGFMGZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C7H8O3S/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-6-4-2-3-5-7(6)11(8,9)10/h2-4H,1H3,(H,10,11)(H,12,13);2-5H,1H3,(H,8,9,10).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid?
2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid has a molecular weight of 352.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid is sourced from PubChem (CID 174517253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).