5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid

C11H13NO4S — CID 146681803

IUPAC5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid
SMILES[H]N=S(=O)(c1ccc(OC)c(C(=O)O)c1)C1CC1
InChIInChI=1S/C11H13NO4S/c1-16-10-5-4-8(6-9(10)11(13)14)17(12,15)7-2-3-7/h4-7,12H,2-3H2,1H3,(H,13,14)
InChIKeyCLJUNKZTJBIICZ-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.96
Rot. Bonds4

About 5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid

5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid (PubChem CID 146681803) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid
PubChem CID146681803
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid
SMILES[H]N=S(=O)(c1ccc(OC)c(C(=O)O)c1)C1CC1
InChIInChI=1S/C11H13NO4S/c1-16-10-5-4-8(6-9(10)11(13)14)17(12,15)7-2-3-7/h4-7,12H,2-3H2,1H3,(H,13,14)
InChIKeyCLJUNKZTJBIICZ-UHFFFAOYSA-N
XLogP1.96
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64747948
5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid
CID 61058662
2-methoxy-5-(piperidin-4-ylsulfamoyl)benzoic acid
CID 61403148
2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531339
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107215310
5-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107216444
2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 166259283
2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid
CID 43296547
2-methoxy-5-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780474
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792
2-methoxy-5-(piperidin-1-ylsulfamoyl)benzoic acid
CID 83005779
2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid?
The IUPAC name of 5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid (CID 146681803) is 5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid is [H]N=S(=O)(c1ccc(OC)c(C(=O)O)c1)C1CC1.
What is the InChIKey of 5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid?
The InChIKey is CLJUNKZTJBIICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-16-10-5-4-8(6-9(10)11(13)14)17(12,15)7-2-3-7/h4-7,12H,2-3H2,1H3,(H,13,14).
What are the key properties of 5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid?
5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid is sourced from PubChem (CID 146681803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).