5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid

C12H15NO7S — CID 43316894

IUPAC5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)CCC(N)=O)cc(C(=O)O)c1OC
InChIInChI=1S/C12H15NO7S/c1-19-9-6-7(21(17,18)4-3-10(13)14)5-8(12(15)16)11(9)20-2/h5-6H,3-4H2,1-2H3,(H2,13,14)(H,15,16)
InChIKeyXOSQLRQPOYTQPE-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.05
Rot. Bonds7

About 5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid

5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid (PubChem CID 43316894) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is 5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid
PubChem CID43316894
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)CCC(N)=O)cc(C(=O)O)c1OC
InChIInChI=1S/C12H15NO7S/c1-19-9-6-7(21(17,18)4-3-10(13)14)5-8(12(15)16)11(9)20-2/h5-6H,3-4H2,1-2H3,(H2,13,14)(H,15,16)
InChIKeyXOSQLRQPOYTQPE-UHFFFAOYSA-N
XLogP0.05
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dimethoxy-5-(3-methylbut-3-enylsulfonyl)benzoic acid
CID 114472944
2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
CID 60925113
5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
CID 43316900
2,3-dimethoxy-5-methylsulfonylbenzoic acid
CID 13053688
2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid
CID 43316916
5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461333
3-amino-5-ethylsulfonyl-2-methoxybenzoic acid
CID 141307254
5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene
CID 19869410
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
3-(3-aminophenyl)sulfonylpropanamide
CID 81180746
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
CID 136578087
5-[(3,4-difluorophenyl)sulfamoyl]-2,3-dimethoxybenzoic acid
CID 56808928

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid?
The IUPAC name of 5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid (CID 43316894) is 5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid?
The canonical SMILES for 5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid is COc1cc(S(=O)(=O)CCC(N)=O)cc(C(=O)O)c1OC.
What is the InChIKey of 5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid?
The InChIKey is XOSQLRQPOYTQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-19-9-6-7(21(17,18)4-3-10(13)14)5-8(12(15)16)11(9)20-2/h5-6H,3-4H2,1-2H3,(H2,13,14)(H,15,16).
What are the key properties of 5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid?
5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid has a molecular weight of 317.32 g/mol, XLogP of 0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 43316894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).