4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid

C14H19NO6S — CID 166273277

IUPAC4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1S(=O)(=O)N1CCOCCOCC1
InChIInChI=1S/C14H19NO6S/c1-11-10-12(14(16)17)2-3-13(11)22(18,19)15-4-6-20-8-9-21-7-5-15/h2-3,10H,4-9H2,1H3,(H,16,17)
InChIKeyNBWVVGZIYIQZTL-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.73
Rot. Bonds3

About 4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid

4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid (PubChem CID 166273277) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid
PubChem CID166273277
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1S(=O)(=O)N1CCOCCOCC1
InChIInChI=1S/C14H19NO6S/c1-11-10-12(14(16)17)2-3-13(11)22(18,19)15-4-6-20-8-9-21-7-5-15/h2-3,10H,4-9H2,1H3,(H,16,17)
InChIKeyNBWVVGZIYIQZTL-UHFFFAOYSA-N
XLogP0.73
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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4-methyl-3-morpholin-4-ylsulfonylbenzoate
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lithium;3-methyl-4-morpholin-4-ylbenzoic acid;hydroxide
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4-methyl-3-morpholin-4-ylsulfonyl-N-(1,2,4-triazol-4-yl)benzamide
CID 2337108
4-methyl-N-[2-(methylamino)ethyl]-3-morpholin-4-ylsulfonylbenzamide;hydrochloride
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4-chloro-3-morpholin-4-ylsulfonyl-N-(2,4,6-trimethylphenyl)benzamide
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methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of 4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid?
The IUPAC name of 4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid (CID 166273277) is 4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid?
The canonical SMILES for 4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1S(=O)(=O)N1CCOCCOCC1.
What is the InChIKey of 4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid?
The InChIKey is NBWVVGZIYIQZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-11-10-12(14(16)17)2-3-13(11)22(18,19)15-4-6-20-8-9-21-7-5-15/h2-3,10H,4-9H2,1H3,(H,16,17).
What are the key properties of 4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid?
4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid has a molecular weight of 329.37 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid is sourced from PubChem (CID 166273277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).