4-methylbenzenesulfonic acid;phthalic acid

C15H14O7S — CID 87829306

IUPAC4-methylbenzenesulfonic acid;phthalic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C7H8O3S/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,(H,9,10)(H,11,12);2-5H,1H3,(H,8,9,10)
InChIKeyRWMXBKCMDIPMBN-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.32
Rot. Bonds3

About 4-methylbenzenesulfonic acid;phthalic acid

4-methylbenzenesulfonic acid;phthalic acid (PubChem CID 87829306) has the molecular formula C15H14O7S and a molecular weight of 338.34 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;phthalic acid.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;phthalic acid
PubChem CID87829306
Molecular FormulaC15H14O7S
Molecular Weight338.34 g/mol
Exact Mass338.05
IUPAC Name4-methylbenzenesulfonic acid;phthalic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C7H8O3S/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,(H,9,10)(H,11,12);2-5H,1H3,(H,8,9,10)
InChIKeyRWMXBKCMDIPMBN-UHFFFAOYSA-N
XLogP2.32
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.32
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

4-methylbenzenesulfonic acid;2-methylbenzoic acid
CID 175869263
benzene;4-methylbenzenesulfonic acid
CID 22637252
benzenesulfonic acid;phthalic acid
CID 175224750
4-methylbenzenesulfonic acid
CID 157221593
azulene;4-methylbenzenesulfonic acid
CID 172756596
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid
CID 87433563
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
phthalic acid;toluene
CID 174855044
CID 6371597
CID 6371597
2-(4-methylphenyl)sulfonylbenzoic acid
CID 71025633

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;phthalic acid?
The IUPAC name of 4-methylbenzenesulfonic acid;phthalic acid (CID 87829306) is 4-methylbenzenesulfonic acid;phthalic acid.
What is the SMILES notation for 4-methylbenzenesulfonic acid;phthalic acid?
The canonical SMILES for 4-methylbenzenesulfonic acid;phthalic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 4-methylbenzenesulfonic acid;phthalic acid?
The InChIKey is RWMXBKCMDIPMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C7H8O3S/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,(H,9,10)(H,11,12);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;phthalic acid?
4-methylbenzenesulfonic acid;phthalic acid has a molecular weight of 338.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;phthalic acid is sourced from PubChem (CID 87829306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).