[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate

C20H23NO3S — CID 91192998

IUPAC[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate
SMILESCCC(C)c1ccc(S(=O)(=O)O/N=C2/CCCc3ccccc32)cc1
InChIInChI=1S/C20H23NO3S/c1-3-15(2)16-11-13-18(14-12-16)25(22,23)24-21-20-10-6-8-17-7-4-5-9-19(17)20/h4-5,7,9,11-15H,3,6,8,10H2,1-2H3/b21-20-
InChIKeyYZABYVOAUMLZJZ-MRCUWXFGSA-N
MW357.48 g/mol
LogP4.65
Rot. Bonds5

About [(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate

[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate (PubChem CID 91192998) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate
PubChem CID91192998
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate
SMILESCCC(C)c1ccc(S(=O)(=O)O/N=C2/CCCc3ccccc32)cc1
InChIInChI=1S/C20H23NO3S/c1-3-15(2)16-11-13-18(14-12-16)25(22,23)24-21-20-10-6-8-17-7-4-5-9-19(17)20/h4-5,7,9,11-15H,3,6,8,10H2,1-2H3/b21-20-
InChIKeyYZABYVOAUMLZJZ-MRCUWXFGSA-N
XLogP4.65
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate?
The IUPAC name of [(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate (CID 91192998) is [(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate.
What is the SMILES notation for [(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate?
The canonical SMILES for [(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate is CCC(C)c1ccc(S(=O)(=O)O/N=C2/CCCc3ccccc32)cc1.
What is the InChIKey of [(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate?
The InChIKey is YZABYVOAUMLZJZ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-3-15(2)16-11-13-18(14-12-16)25(22,23)24-21-20-10-6-8-17-7-4-5-9-19(17)20/h4-5,7,9,11-15H,3,6,8,10H2,1-2H3/b21-20-.
What are the key properties of [(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate?
[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate has a molecular weight of 357.48 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate is sourced from PubChem (CID 91192998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).