(pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate

C15H23NO3S — CID 118081942

IUPAC(pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate
SMILESCCCC(C)=NOS(=O)(=O)c1ccc(C(C)CC)cc1
InChIInChI=1S/C15H23NO3S/c1-5-7-13(4)16-19-20(17,18)15-10-8-14(9-11-15)12(3)6-2/h8-12H,5-7H2,1-4H3
InChIKeyXDCSEVKHARMZDY-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.08
Rot. Bonds7

About (pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate

(pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate (PubChem CID 118081942) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is (pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name(pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate
PubChem CID118081942
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name(pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate
SMILESCCCC(C)=NOS(=O)(=O)c1ccc(C(C)CC)cc1
InChIInChI=1S/C15H23NO3S/c1-5-7-13(4)16-19-20(17,18)15-10-8-14(9-11-15)12(3)6-2/h8-12H,5-7H2,1-4H3
InChIKeyXDCSEVKHARMZDY-UHFFFAOYSA-N
XLogP4.08
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
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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Related Compounds

Alkylbenzyl sulfonic acid
CID 23691965
Benzenesulfonic acid, mono-C10-14-alkyl derivs., sodium salts
CID 23707968
N'-(3-allylcyclohexylidene)-4-methylbenzenesulfonohydrazide
CID 6244004
Benzenesulfonic acid, 4-sec-dodecyl-, sodium salt (1:1)
CID 23668751
{[3,4-dihydro-1(2H)-naphthalenylidenamino]oxy}(4-methylphenyl)dioxo-lambda~6~-sulfane
CID 9601286
Ammonium p-cumenesulfonate
CID 71587779
3-Pentanone p-Toluenesulfonylhydrazone
CID 277909
Tolevamer
CID 58817179
((((4-Methylphenyl)sulphonyl)oxy)imino)malononitrile
CID 88722
N'-(4-tert-Butylcyclohexylidene)-4-methylbenzenesulfonohydrazide
CID 289887
N-(1-Benzyl-2-phenyl-ethylidene)-4-methyl-benzenesulfonamide
CID 3259939
[(3,5,5-Trimethylcyclohex-2-en-1-ylidene)amino] 4-methylbenzenesulfonate
CID 336489

Frequently Asked Questions

What is the IUPAC name of (pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate?
The IUPAC name of (pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate (CID 118081942) is (pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate.
What is the SMILES notation for (pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate?
The canonical SMILES for (pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate is CCCC(C)=NOS(=O)(=O)c1ccc(C(C)CC)cc1.
What is the InChIKey of (pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate?
The InChIKey is XDCSEVKHARMZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-5-7-13(4)16-19-20(17,18)15-10-8-14(9-11-15)12(3)6-2/h8-12H,5-7H2,1-4H3.
What are the key properties of (pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate?
(pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate has a molecular weight of 297.42 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (pentan-2-ylideneamino) 4-butan-2-ylbenzenesulfonate is sourced from PubChem (CID 118081942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).