[bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate

C24H13F12NO3S — CID 15857567

IUPAC[bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H13F12NO3S/c1-12-2-4-19(5-3-12)41(38,39)40-37-20(13-6-15(21(25,26)27)10-16(7-13)22(28,29)30)14-8-17(23(31,32)33)11-18(9-14)24(34,35)36/h2-11H,1H3
InChIKeyDQEBMLMHANGSTP-UHFFFAOYSA-N
MW623.42 g/mol
LogP8.23
Rot. Bonds5

About [bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate

[bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate (PubChem CID 15857567) has the molecular formula C24H13F12NO3S and a molecular weight of 623.42 g/mol. Its IUPAC name is [bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate
PubChem CID15857567
Molecular FormulaC24H13F12NO3S
Molecular Weight623.42 g/mol
Exact Mass623.04
IUPAC Name[bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H13F12NO3S/c1-12-2-4-19(5-3-12)41(38,39)40-37-20(13-6-15(21(25,26)27)10-16(7-13)22(28,29)30)14-8-17(23(31,32)33)11-18(9-14)24(34,35)36/h2-11H,1H3
InChIKeyDQEBMLMHANGSTP-UHFFFAOYSA-N
XLogP8.23
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.42
LogP ≤ 58.23
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'}

Analyze [bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate?
The IUPAC name of [bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate (CID 15857567) is [bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate.
What is the SMILES notation for [bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate?
The canonical SMILES for [bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate?
The InChIKey is DQEBMLMHANGSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F12NO3S/c1-12-2-4-19(5-3-12)41(38,39)40-37-20(13-6-15(21(25,26)27)10-16(7-13)22(28,29)30)14-8-17(23(31,32)33)11-18(9-14)24(34,35)36/h2-11H,1H3.
What are the key properties of [bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate?
[bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate has a molecular weight of 623.42 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 15857567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).