[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate

C27H36F3NO4S — CID 87124003

IUPAC[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)O/N=C(/c2ccc(OC)cc2)C(F)(F)F)cc1
InChIInChI=1S/C27H36F3NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-22-14-20-25(21-15-22)36(32,33)35-31-26(27(28,29)30)23-16-18-24(34-2)19-17-23/h14-21H,3-13H2,1-2H3/b31-26-
InChIKeyWHAUMLUKZHPZLB-ZXPTYKNPSA-N
MW527.65 g/mol
LogP7.83
Rot. Bonds16

About [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate

[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate (PubChem CID 87124003) has the molecular formula C27H36F3NO4S and a molecular weight of 527.65 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate
PubChem CID87124003
Molecular FormulaC27H36F3NO4S
Molecular Weight527.65 g/mol
Exact Mass527.23
IUPAC Name[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)O/N=C(/c2ccc(OC)cc2)C(F)(F)F)cc1
InChIInChI=1S/C27H36F3NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-22-14-20-25(21-15-22)36(32,33)35-31-26(27(28,29)30)23-16-18-24(34-2)19-17-23/h14-21H,3-13H2,1-2H3/b31-26-
InChIKeyWHAUMLUKZHPZLB-ZXPTYKNPSA-N
XLogP7.83
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate (CID 87124003) is [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate is CCCCCCCCCCCCc1ccc(S(=O)(=O)O/N=C(/c2ccc(OC)cc2)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate?
The InChIKey is WHAUMLUKZHPZLB-ZXPTYKNPSA-N. The full InChI is InChI=1S/C27H36F3NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-22-14-20-25(21-15-22)36(32,33)35-31-26(27(28,29)30)23-16-18-24(34-2)19-17-23/h14-21H,3-13H2,1-2H3/b31-26-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate?
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate has a molecular weight of 527.65 g/mol, XLogP of 7.83, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate is sourced from PubChem (CID 87124003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).