2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid

C13H18O7S — CID 60925113

IUPAC2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
SMILESCOCCCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)O)c1
InChIInChI=1S/C13H18O7S/c1-18-5-4-6-21(16,17)9-7-10(13(14)15)12(20-3)11(8-9)19-2/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyLHHZIJJAPIRUAU-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.21
Rot. Bonds8

About 2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid

2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid (PubChem CID 60925113) has the molecular formula C13H18O7S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
PubChem CID60925113
Molecular FormulaC13H18O7S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
SMILESCOCCCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)O)c1
InChIInChI=1S/C13H18O7S/c1-18-5-4-6-21(16,17)9-7-10(13(14)15)12(20-3)11(8-9)19-2/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyLHHZIJJAPIRUAU-UHFFFAOYSA-N
XLogP1.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
CID 43316900
2,3-dimethoxy-5-(3-methylbut-3-enylsulfonyl)benzoic acid
CID 114472944
5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid
CID 43316894
2,3-dimethoxy-5-methylsulfonylbenzoic acid
CID 13053688
2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid
CID 43316916
2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid
CID 104648189
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
2-chloro-3-fluoro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 81460955
2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514455
5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
CID 114525746
2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103179876
3-amino-5-ethylsulfonyl-2-methoxybenzoic acid
CID 141307254

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid?
The IUPAC name of 2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid (CID 60925113) is 2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid.
What is the SMILES notation for 2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid?
The canonical SMILES for 2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid is COCCCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)O)c1.
What is the InChIKey of 2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid?
The InChIKey is LHHZIJJAPIRUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7S/c1-18-5-4-6-21(16,17)9-7-10(13(14)15)12(20-3)11(8-9)19-2/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid?
2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid has a molecular weight of 318.35 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid is sourced from PubChem (CID 60925113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).