[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

C25H17F3N2O4S — CID 73233948

IUPAC[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccc2ccccc12
InChIInChI=1S/C25H17F3N2O4S/c26-25(27,28)19-12-14-20(15-13-19)35(32,33)34-23-11-4-2-7-18(23)16-29-30-24(31)22-10-5-8-17-6-1-3-9-21(17)22/h1-16H,(H,30,31)
InChIKeyDIWYGTSMRBPHTB-UHFFFAOYSA-N
MW498.48 g/mol
LogP5.39
Rot. Bonds6

About [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 73233948) has the molecular formula C25H17F3N2O4S and a molecular weight of 498.48 g/mol. Its IUPAC name is [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID73233948
Molecular FormulaC25H17F3N2O4S
Molecular Weight498.48 g/mol
Exact Mass498.09
IUPAC Name[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccc2ccccc12
InChIInChI=1S/C25H17F3N2O4S/c26-25(27,28)19-12-14-20(15-13-19)35(32,33)34-23-11-4-2-7-18(23)16-29-30-24(31)22-10-5-8-17-6-1-3-9-21(17)22/h1-16H,(H,30,31)
InChIKeyDIWYGTSMRBPHTB-UHFFFAOYSA-N
XLogP5.39
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233953
[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73234025
[2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233881
[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
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 135738394
N-[(2-phenoxyphenyl)methylideneamino]-4-(trifluoromethyl)benzamide
CID 4256712
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]naphthalene-1-carboxamide
CID 86809471
[2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 4689254
N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 5397614
N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]naphthalene-1-carboxamide
CID 135646993

Frequently Asked Questions

What is the IUPAC name of [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (CID 73233948) is [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate is O=C(NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccc2ccccc12.
What is the InChIKey of [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is DIWYGTSMRBPHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O4S/c26-25(27,28)19-12-14-20(15-13-19)35(32,33)34-23-11-4-2-7-18(23)16-29-30-24(31)22-10-5-8-17-6-1-3-9-21(17)22/h1-16H,(H,30,31).
What are the key properties of [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 498.48 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 73233948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).