4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid

C14H17NO6S — CID 23884260

IUPAC4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C14H17NO6S/c16-13(17)11-1-3-12(4-2-11)22(18,19)15-7-5-14(6-8-15)20-9-10-21-14/h1-4H,5-10H2,(H,16,17)
InChIKeyFOSBDWJMALAASX-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.91
Rot. Bonds3

About 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid

4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid (PubChem CID 23884260) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid
PubChem CID23884260
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C14H17NO6S/c16-13(17)11-1-3-12(4-2-11)22(18,19)15-7-5-14(6-8-15)20-9-10-21-14/h1-4H,5-10H2,(H,16,17)
InChIKeyFOSBDWJMALAASX-UHFFFAOYSA-N
XLogP0.91
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzamide
CID 43817694
8-(4-ethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 3379058
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid
CID 138453425
N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide
CID 163682998
3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid
CID 154841848
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid
CID 112726209
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 106668323
1-[7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 3828436
1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283552
4-(4-propylpiperidin-1-yl)sulfonylbenzoic acid
CID 62206118
7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20949435

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid?
The IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid (CID 23884260) is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid.
What is the SMILES notation for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid?
The canonical SMILES for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid?
The InChIKey is FOSBDWJMALAASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c16-13(17)11-1-3-12(4-2-11)22(18,19)15-7-5-14(6-8-15)20-9-10-21-14/h1-4H,5-10H2,(H,16,17).
What are the key properties of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid?
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid has a molecular weight of 327.36 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid is sourced from PubChem (CID 23884260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).