8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

C19H25NO6S — CID 123515153

IUPAC8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESCCCCc1ccccc1NS(=O)(=O)C1CCC2(C=C1C(=O)O)OCCO2
InChIInChI=1S/C19H25NO6S/c1-2-3-6-14-7-4-5-8-16(14)20-27(23,24)17-9-10-19(25-11-12-26-19)13-15(17)18(21)22/h4-5,7-8,13,17,20H,2-3,6,9-12H2,1H3,(H,21,22)
InChIKeyVCPBWWZRCCXIKK-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.69
Rot. Bonds7

About 8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (PubChem CID 123515153) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is 8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.

Molecular Properties

Compound Name8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
PubChem CID123515153
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Name8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESCCCCc1ccccc1NS(=O)(=O)C1CCC2(C=C1C(=O)O)OCCO2
InChIInChI=1S/C19H25NO6S/c1-2-3-6-14-7-4-5-8-16(14)20-27(23,24)17-9-10-19(25-11-12-26-19)13-15(17)18(21)22/h4-5,7-8,13,17,20H,2-3,6,9-12H2,1H3,(H,21,22)
InChIKeyVCPBWWZRCCXIKK-UHFFFAOYSA-N
XLogP2.69
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The IUPAC name of 8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (CID 123515153) is 8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.
What is the SMILES notation for 8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The canonical SMILES for 8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is CCCCc1ccccc1NS(=O)(=O)C1CCC2(C=C1C(=O)O)OCCO2.
What is the InChIKey of 8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The InChIKey is VCPBWWZRCCXIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-2-3-6-14-7-4-5-8-16(14)20-27(23,24)17-9-10-19(25-11-12-26-19)13-15(17)18(21)22/h4-5,7-8,13,17,20H,2-3,6,9-12H2,1H3,(H,21,22).
What are the key properties of 8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is sourced from PubChem (CID 123515153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).