2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid

C17H18O5S — CID 170012568

IUPAC2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid
SMILESCc1ccc(OC(=O)c2cc(C)c(C)cc2S(=O)(=O)O)cc1C
InChIInChI=1S/C17H18O5S/c1-10-5-6-14(7-11(10)2)22-17(18)15-8-12(3)13(4)9-16(15)23(19,20)21/h5-9H,1-4H3,(H,19,20,21)
InChIKeyWINXPEBNDRIZHA-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.39
Rot. Bonds3

About 2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid

2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid (PubChem CID 170012568) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid
PubChem CID170012568
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid
SMILESCc1ccc(OC(=O)c2cc(C)c(C)cc2S(=O)(=O)O)cc1C
InChIInChI=1S/C17H18O5S/c1-10-5-6-14(7-11(10)2)22-17(18)15-8-12(3)13(4)9-16(15)23(19,20)21/h5-9H,1-4H3,(H,19,20,21)
InChIKeyWINXPEBNDRIZHA-UHFFFAOYSA-N
XLogP3.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 4-methylsulfonylbenzoate
CID 2671374
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176623759
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966
(3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate
CID 19181435
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
(3,4-dimethylphenyl) ethyl carbonate
CID 19704470
(3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate
CID 2457299
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
(3,4-dimethylphenyl) 4-acetamidobenzoate
CID 4010192

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid?
The IUPAC name of 2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid (CID 170012568) is 2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid?
The canonical SMILES for 2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid is Cc1ccc(OC(=O)c2cc(C)c(C)cc2S(=O)(=O)O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid?
The InChIKey is WINXPEBNDRIZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-10-5-6-14(7-11(10)2)22-17(18)15-8-12(3)13(4)9-16(15)23(19,20)21/h5-9H,1-4H3,(H,19,20,21).
What are the key properties of 2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid?
2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid has a molecular weight of 334.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid is sourced from PubChem (CID 170012568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).