2,3-dimethoxy-5-methylsulfonylbenzoic acid

C10H12O6S — CID 13053688

IUPAC2,3-dimethoxy-5-methylsulfonylbenzoic acid
SMILESCOc1cc(S(C)(=O)=O)cc(C(=O)O)c1OC
InChIInChI=1S/C10H12O6S/c1-15-8-5-6(17(3,13)14)4-7(10(11)12)9(8)16-2/h4-5H,1-3H3,(H,11,12)
InChIKeyNHYQTVJHWHPYMQ-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.81
Rot. Bonds4

About 2,3-dimethoxy-5-methylsulfonylbenzoic acid

2,3-dimethoxy-5-methylsulfonylbenzoic acid (PubChem CID 13053688) has the molecular formula C10H12O6S and a molecular weight of 260.27 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2,3-dimethoxy-5-methylsulfonylbenzoic acid
PubChem CID13053688
Molecular FormulaC10H12O6S
Molecular Weight260.27 g/mol
Exact Mass260.04
IUPAC Name2,3-dimethoxy-5-methylsulfonylbenzoic acid
SMILESCOc1cc(S(C)(=O)=O)cc(C(=O)O)c1OC
InChIInChI=1S/C10H12O6S/c1-15-8-5-6(17(3,13)14)4-7(10(11)12)9(8)16-2/h4-5H,1-3H3,(H,11,12)
InChIKeyNHYQTVJHWHPYMQ-UHFFFAOYSA-N
XLogP0.81
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
CID 60925113
5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
CID 43316900
2,3-dimethoxy-5-(3-methylbut-3-enylsulfonyl)benzoic acid
CID 114472944
2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid
CID 43316916
5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid
CID 43316894
5-[(3,4-difluorophenyl)sulfamoyl]-2,3-dimethoxybenzoic acid
CID 56808928
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
CID 136578087
5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
CID 166264354
2-hydroxy-3-methoxy-5-sulfobenzoic acid
CID 139951526
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
5-(2-hydroxypropan-2-yl)-2,3-dimethoxybenzoic acid
CID 117352931
2-methoxy-3-methyl-5-sulfamoylbenzoic acid
CID 70037529

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methylsulfonylbenzoic acid?
The IUPAC name of 2,3-dimethoxy-5-methylsulfonylbenzoic acid (CID 13053688) is 2,3-dimethoxy-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 2,3-dimethoxy-5-methylsulfonylbenzoic acid?
The canonical SMILES for 2,3-dimethoxy-5-methylsulfonylbenzoic acid is COc1cc(S(C)(=O)=O)cc(C(=O)O)c1OC.
What is the InChIKey of 2,3-dimethoxy-5-methylsulfonylbenzoic acid?
The InChIKey is NHYQTVJHWHPYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6S/c1-15-8-5-6(17(3,13)14)4-7(10(11)12)9(8)16-2/h4-5H,1-3H3,(H,11,12).
What are the key properties of 2,3-dimethoxy-5-methylsulfonylbenzoic acid?
2,3-dimethoxy-5-methylsulfonylbenzoic acid has a molecular weight of 260.27 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 13053688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).