5-amino-2-(3-methylsulfonylpropoxy)benzoic acid

C11H15NO5S — CID 55161960

IUPAC5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
SMILESCS(=O)(=O)CCCOc1ccc(N)cc1C(=O)O
InChIInChI=1S/C11H15NO5S/c1-18(15,16)6-2-5-17-10-4-3-8(12)7-9(10)11(13)14/h3-4,7H,2,5-6,12H2,1H3,(H,13,14)
InChIKeySBIGJRHCKUIFPR-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.78
Rot. Bonds6

About 5-amino-2-(3-methylsulfonylpropoxy)benzoic acid

5-amino-2-(3-methylsulfonylpropoxy)benzoic acid (PubChem CID 55161960) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 5-amino-2-(3-methylsulfonylpropoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
PubChem CID55161960
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
SMILESCS(=O)(=O)CCCOc1ccc(N)cc1C(=O)O
InChIInChI=1S/C11H15NO5S/c1-18(15,16)6-2-5-17-10-4-3-8(12)7-9(10)11(13)14/h3-4,7H,2,5-6,12H2,1H3,(H,13,14)
InChIKeySBIGJRHCKUIFPR-UHFFFAOYSA-N
XLogP0.78
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(3-methylsulfonylpropoxy)benzamide
CID 106956095
5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190979
2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832
5-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoic acid
CID 115505662
5-amino-2-(3-cyanopropoxy)benzoic acid
CID 43380002
methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate
CID 106955849
4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190587
4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 106954839
1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 78925927
5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 69343735
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 103696888

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-methylsulfonylpropoxy)benzoic acid?
The IUPAC name of 5-amino-2-(3-methylsulfonylpropoxy)benzoic acid (CID 55161960) is 5-amino-2-(3-methylsulfonylpropoxy)benzoic acid.
What is the SMILES notation for 5-amino-2-(3-methylsulfonylpropoxy)benzoic acid?
The canonical SMILES for 5-amino-2-(3-methylsulfonylpropoxy)benzoic acid is CS(=O)(=O)CCCOc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(3-methylsulfonylpropoxy)benzoic acid?
The InChIKey is SBIGJRHCKUIFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-18(15,16)6-2-5-17-10-4-3-8(12)7-9(10)11(13)14/h3-4,7H,2,5-6,12H2,1H3,(H,13,14).
What are the key properties of 5-amino-2-(3-methylsulfonylpropoxy)benzoic acid?
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid has a molecular weight of 273.31 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-methylsulfonylpropoxy)benzoic acid is sourced from PubChem (CID 55161960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).