methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate

C13H19NO5S — CID 106955849

IUPACmethyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate
SMILESCCS(=O)(=O)CCCOc1ccc(N)cc1C(=O)OC
InChIInChI=1S/C13H19NO5S/c1-3-20(16,17)8-4-7-19-12-6-5-10(14)9-11(12)13(15)18-2/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyKTTUGCQEXRKDSV-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.26
Rot. Bonds7

About methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate

methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate (PubChem CID 106955849) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate
PubChem CID106955849
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate
SMILESCCS(=O)(=O)CCCOc1ccc(N)cc1C(=O)OC
InChIInChI=1S/C13H19NO5S/c1-3-20(16,17)8-4-7-19-12-6-5-10(14)9-11(12)13(15)18-2/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyKTTUGCQEXRKDSV-UHFFFAOYSA-N
XLogP1.26
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 61306699
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
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CID 106955881
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
5-amino-2-(3-methylsulfonylpropoxy)benzamide
CID 106956095
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CID 61307222
methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate
CID 89468662
ethyl 5-amino-2-(3-fluoropropoxy)benzoate
CID 106955925
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
methyl 5-amino-2-iodooxybenzoate
CID 170212136
5-amino-2-butoxybenzamide
CID 61305277
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CID 43807344

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate?
The IUPAC name of methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate (CID 106955849) is methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate.
What is the SMILES notation for methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate?
The canonical SMILES for methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate is CCS(=O)(=O)CCCOc1ccc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate?
The InChIKey is KTTUGCQEXRKDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-3-20(16,17)8-4-7-19-12-6-5-10(14)9-11(12)13(15)18-2/h5-6,9H,3-4,7-8,14H2,1-2H3.
What are the key properties of methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate?
methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate has a molecular weight of 301.36 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate is sourced from PubChem (CID 106955849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).