4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid

C12H16O7S — CID 141206938

IUPAC4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid
SMILESCOc1cc(OC)c(CCCC(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C12H16O7S/c1-18-8-6-10(19-2)9(4-3-5-12(13)14)11(7-8)20(15,16)17/h6-7H,3-5H2,1-2H3,(H,13,14)(H,15,16,17)
InChIKeyQTYDPXGKDWMUIB-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.36
Rot. Bonds7

About 4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid

4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid (PubChem CID 141206938) has the molecular formula C12H16O7S and a molecular weight of 304.32 g/mol. Its IUPAC name is 4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid
PubChem CID141206938
Molecular FormulaC12H16O7S
Molecular Weight304.32 g/mol
Exact Mass304.06
IUPAC Name4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid
SMILESCOc1cc(OC)c(CCCC(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C12H16O7S/c1-18-8-6-10(19-2)9(4-3-5-12(13)14)11(7-8)20(15,16)17/h6-7H,3-5H2,1-2H3,(H,13,14)(H,15,16,17)
InChIKeyQTYDPXGKDWMUIB-UHFFFAOYSA-N
XLogP1.36
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one
CID 116927802
2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid
CID 18003795
4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid
CID 43238128
4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid
CID 68627883
methyl 3-(2,4,6-trimethoxyphenyl)propanoate
CID 25107739
5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid
CID 62034487
3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 84806000
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
8-(3,5-dimethoxyphenyl)octanoic acid
CID 14427818
2-(2-ethyl-3,5-dimethoxyphenyl)acetic acid
CID 117321866
3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid
CID 175274116
4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid
CID 117488061

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid?
The IUPAC name of 4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid (CID 141206938) is 4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid.
What is the SMILES notation for 4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid?
The canonical SMILES for 4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid is COc1cc(OC)c(CCCC(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid?
The InChIKey is QTYDPXGKDWMUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7S/c1-18-8-6-10(19-2)9(4-3-5-12(13)14)11(7-8)20(15,16)17/h6-7H,3-5H2,1-2H3,(H,13,14)(H,15,16,17).
What are the key properties of 4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid?
4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid has a molecular weight of 304.32 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid is sourced from PubChem (CID 141206938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).