4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid

C16H16O5S — CID 45464558

IUPAC4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Oc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C16H16O5S/c1-10-8-11(2)15(12(3)9-10)22(19,20)21-14-6-4-13(5-7-14)16(17)18/h4-9H,1-3H3,(H,17,18)
InChIKeyLLUCANOTATUNGJ-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.08
Rot. Bonds4

About 4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid

4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid (PubChem CID 45464558) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid.

Molecular Properties

Compound Name4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid
PubChem CID45464558
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Oc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C16H16O5S/c1-10-8-11(2)15(12(3)9-10)22(19,20)21-14-6-4-13(5-7-14)16(17)18/h4-9H,1-3H3,(H,17,18)
InChIKeyLLUCANOTATUNGJ-UHFFFAOYSA-N
XLogP3.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 4113859
4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
CID 2339166
[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 142536673
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
(2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate
CID 154216478
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
4-[(2,4-dimethylphenyl)methoxy]benzoic acid
CID 131881242
4-(2,5-dimethylphenoxy)benzoic acid
CID 22684928
4-(2-methylpropylsulfonyloxy)benzoic acid
CID 121309371
[2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate
CID 139559477
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid?
The IUPAC name of 4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid (CID 45464558) is 4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid.
What is the SMILES notation for 4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid?
The canonical SMILES for 4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid is Cc1cc(C)c(S(=O)(=O)Oc2ccc(C(=O)O)cc2)c(C)c1.
What is the InChIKey of 4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid?
The InChIKey is LLUCANOTATUNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-10-8-11(2)15(12(3)9-10)22(19,20)21-14-6-4-13(5-7-14)16(17)18/h4-9H,1-3H3,(H,17,18).
What are the key properties of 4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid?
4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid has a molecular weight of 320.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid is sourced from PubChem (CID 45464558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).