phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate

C22H14Cl3F3N2O4S — CID 87983455

IUPACphenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1c(Cl)ccc(Cl)c1Cl)N/N=C/c1cc(C(F)(F)F)ccc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C22H14Cl3F3N2O4S/c23-17-7-8-18(24)21(25)16(17)11-20(31)30-29-12-13-10-14(22(26,27)28)6-9-19(13)35(32,33)34-15-4-2-1-3-5-15/h1-10,12H,11H2,(H,30,31)/b29-12+
InChIKeyARBDIQUZJHTBIS-XKJRVUDJSA-N
MW565.78 g/mol
LogP6.13
Rot. Bonds7

About phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate

phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate (PubChem CID 87983455) has the molecular formula C22H14Cl3F3N2O4S and a molecular weight of 565.78 g/mol. Its IUPAC name is phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namephenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
PubChem CID87983455
Molecular FormulaC22H14Cl3F3N2O4S
Molecular Weight565.78 g/mol
Exact Mass563.97
IUPAC Namephenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1c(Cl)ccc(Cl)c1Cl)N/N=C/c1cc(C(F)(F)F)ccc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C22H14Cl3F3N2O4S/c23-17-7-8-18(24)21(25)16(17)11-20(31)30-29-12-13-10-14(22(26,27)28)6-9-19(13)35(32,33)34-15-4-2-1-3-5-15/h1-10,12H,11H2,(H,30,31)/b29-12+
InChIKeyARBDIQUZJHTBIS-XKJRVUDJSA-N
XLogP6.13
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.78
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 91478905
phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
CID 90984017
phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 87983423
[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73234025
phenyl 2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-propylbenzenesulfonate
CID 91017918
2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate
CID 154393178
phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
CID 90939000
[2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233918
[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233933
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 135683233
3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
CID 173189452
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide
CID 6277415

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate (CID 87983455) is phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate is O=C(Cc1c(Cl)ccc(Cl)c1Cl)N/N=C/c1cc(C(F)(F)F)ccc1S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is ARBDIQUZJHTBIS-XKJRVUDJSA-N. The full InChI is InChI=1S/C22H14Cl3F3N2O4S/c23-17-7-8-18(24)21(25)16(17)11-20(31)30-29-12-13-10-14(22(26,27)28)6-9-19(13)35(32,33)34-15-4-2-1-3-5-15/h1-10,12H,11H2,(H,30,31)/b29-12+.
What are the key properties of phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate?
phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 565.78 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87983455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).