(benzhydrylideneamino) 4-methylbenzenesulfonate

C20H17NO3S — CID 12733563

IUPAC(benzhydrylideneamino) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H17NO3S/c1-16-12-14-19(15-13-16)25(22,23)24-21-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyIXQFIPAUGYSVEN-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.15
Rot. Bonds5

About (benzhydrylideneamino) 4-methylbenzenesulfonate

(benzhydrylideneamino) 4-methylbenzenesulfonate (PubChem CID 12733563) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is (benzhydrylideneamino) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(benzhydrylideneamino) 4-methylbenzenesulfonate
PubChem CID12733563
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name(benzhydrylideneamino) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H17NO3S/c1-16-12-14-19(15-13-16)25(22,23)24-21-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyIXQFIPAUGYSVEN-UHFFFAOYSA-N
XLogP4.15
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.15
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 (benzhydrylideneamino) 4-methylbenzenesulfonate?
The IUPAC name of (benzhydrylideneamino) 4-methylbenzenesulfonate (CID 12733563) is (benzhydrylideneamino) 4-methylbenzenesulfonate.
What is the SMILES notation for (benzhydrylideneamino) 4-methylbenzenesulfonate?
The canonical SMILES for (benzhydrylideneamino) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (benzhydrylideneamino) 4-methylbenzenesulfonate?
The InChIKey is IXQFIPAUGYSVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-16-12-14-19(15-13-16)25(22,23)24-21-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3.
What are the key properties of (benzhydrylideneamino) 4-methylbenzenesulfonate?
(benzhydrylideneamino) 4-methylbenzenesulfonate has a molecular weight of 351.43 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (benzhydrylideneamino) 4-methylbenzenesulfonate is sourced from PubChem (CID 12733563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).