2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid

C14H19NO6S — CID 87517864

IUPAC2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid
SMILESCCC(C)NC(=O)c1cccc(OS(=O)(=O)CC)c1C(=O)O
InChIInChI=1S/C14H19NO6S/c1-4-9(3)15-13(16)10-7-6-8-11(12(10)14(17)18)21-22(19,20)5-2/h6-9H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVVWBIAYYLKENIZ-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.64
Rot. Bonds7

About 2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid

2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid (PubChem CID 87517864) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid.

Molecular Properties

Compound Name2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid
PubChem CID87517864
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid
SMILESCCC(C)NC(=O)c1cccc(OS(=O)(=O)CC)c1C(=O)O
InChIInChI=1S/C14H19NO6S/c1-4-9(3)15-13(16)10-7-6-8-11(12(10)14(17)18)21-22(19,20)5-2/h6-9H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVVWBIAYYLKENIZ-UHFFFAOYSA-N
XLogP1.64
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid?
The IUPAC name of 2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid (CID 87517864) is 2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid.
What is the SMILES notation for 2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid?
The canonical SMILES for 2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid is CCC(C)NC(=O)c1cccc(OS(=O)(=O)CC)c1C(=O)O.
What is the InChIKey of 2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid?
The InChIKey is VVWBIAYYLKENIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-4-9(3)15-13(16)10-7-6-8-11(12(10)14(17)18)21-22(19,20)5-2/h6-9H,4-5H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid?
2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid has a molecular weight of 329.37 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid is sourced from PubChem (CID 87517864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).