4-methylbenzenesulfonic acid;2-methylbenzoic acid

C15H16O5S — CID 175869263

IUPAC4-methylbenzenesulfonic acid;2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1C(=O)O
InChIInChI=1S/C8H8O2.C7H8O3S/c1-6-4-2-3-5-7(6)8(9)10;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,9,10);2-5H,1H3,(H,8,9,10)
InChIKeyHLPADZNVQJMYLT-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.93
Rot. Bonds2

About 4-methylbenzenesulfonic acid;2-methylbenzoic acid

4-methylbenzenesulfonic acid;2-methylbenzoic acid (PubChem CID 175869263) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-methylbenzoic acid.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-methylbenzoic acid
PubChem CID175869263
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC Name4-methylbenzenesulfonic acid;2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1C(=O)O
InChIInChI=1S/C8H8O2.C7H8O3S/c1-6-4-2-3-5-7(6)8(9)10;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,9,10);2-5H,1H3,(H,8,9,10)
InChIKeyHLPADZNVQJMYLT-UHFFFAOYSA-N
XLogP2.93
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.93
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 87744419
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
4-methylbenzenesulfonic acid
CID 157221593
azulene;4-methylbenzenesulfonic acid
CID 172756596
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CID 172730422
ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid
CID 87433563
benzenesulfonic acid;phthalic acid
CID 175224750
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-methylbenzoic acid?
The IUPAC name of 4-methylbenzenesulfonic acid;2-methylbenzoic acid (CID 175869263) is 4-methylbenzenesulfonic acid;2-methylbenzoic acid.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-methylbenzoic acid?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-methylbenzoic acid is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1C(=O)O.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-methylbenzoic acid?
The InChIKey is HLPADZNVQJMYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C7H8O3S/c1-6-4-2-3-5-7(6)8(9)10;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,9,10);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2-methylbenzoic acid?
4-methylbenzenesulfonic acid;2-methylbenzoic acid has a molecular weight of 308.36 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-methylbenzoic acid is sourced from PubChem (CID 175869263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).