2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid

C16H14O7S — CID 88801994

IUPAC2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid
SMILESCc1ccc(C)c(OC(=O)c2ccc(S(=O)(=O)O)cc2C(=O)O)c1
InChIInChI=1S/C16H14O7S/c1-9-3-4-10(2)14(7-9)23-16(19)12-6-5-11(24(20,21)22)8-13(12)15(17)18/h3-8H,1-2H3,(H,17,18)(H,20,21,22)
InChIKeyJLSWFGPAEGVFLK-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.47
Rot. Bonds4

About 2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid

2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid (PubChem CID 88801994) has the molecular formula C16H14O7S and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid
PubChem CID88801994
Molecular FormulaC16H14O7S
Molecular Weight350.35 g/mol
Exact Mass350.05
IUPAC Name2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid
SMILESCc1ccc(C)c(OC(=O)c2ccc(S(=O)(=O)O)cc2C(=O)O)c1
InChIInChI=1S/C16H14O7S/c1-9-3-4-10(2)14(7-9)23-16(19)12-6-5-11(24(20,21)22)8-13(12)15(17)18/h3-8H,1-2H3,(H,17,18)(H,20,21,22)
InChIKeyJLSWFGPAEGVFLK-UHFFFAOYSA-N
XLogP2.47
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride
CID 175079130
4-sulfophthalic acid;trihydrochloride
CID 173375578
4-methyl-2-(4-sulfamoylphenoxy)benzoic acid
CID 61395743
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
(2,5-dimethylphenyl) 4-phenylbenzoate
CID 1234511
2-(dimethylaminooxy)-4-methylbenzoic acid
CID 89183969
4-methylbenzenesulfonic acid;2-methylbenzoic acid
CID 175869263
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 146531330

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid?
The IUPAC name of 2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid (CID 88801994) is 2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid?
The canonical SMILES for 2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid is Cc1ccc(C)c(OC(=O)c2ccc(S(=O)(=O)O)cc2C(=O)O)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid?
The InChIKey is JLSWFGPAEGVFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7S/c1-9-3-4-10(2)14(7-9)23-16(19)12-6-5-11(24(20,21)22)8-13(12)15(17)18/h3-8H,1-2H3,(H,17,18)(H,20,21,22).
What are the key properties of 2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid?
2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid has a molecular weight of 350.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid is sourced from PubChem (CID 88801994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).