3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid

C14H18N2O4S — CID 175777335

IUPAC3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)NN=C2CC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C14H18N2O4S/c1-8-4-9(2)13(10(3)5-8)21(19,20)16-15-12-6-11(7-12)14(17)18/h4-5,11,16H,6-7H2,1-3H3,(H,17,18)/b15-12-
InChIKeyTYUGJOMSXSJEQI-QINSGFPZSA-N
MW310.38 g/mol
LogP1.74
Rot. Bonds4

About 3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid

3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid (PubChem CID 175777335) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid
PubChem CID175777335
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)NN=C2CC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C14H18N2O4S/c1-8-4-9(2)13(10(3)5-8)21(19,20)16-15-12-6-11(7-12)14(17)18/h4-5,11,16H,6-7H2,1-3H3,(H,17,18)/b15-12-
InChIKeyTYUGJOMSXSJEQI-QINSGFPZSA-N
XLogP1.74
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid (CID 175777335) is 3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid is Cc1cc(C)c(S(=O)(=O)NN=C2CC(C(=O)O)C2)c(C)c1.
What is the InChIKey of 3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid?
The InChIKey is TYUGJOMSXSJEQI-QINSGFPZSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-8-4-9(2)13(10(3)5-8)21(19,20)16-15-12-6-11(7-12)14(17)18/h4-5,11,16H,6-7H2,1-3H3,(H,17,18)/b15-12-.
What are the key properties of 3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid?
3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 175777335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).