[(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate

C21H18F3NO3S — CID 53342119

IUPAC[(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate
SMILESC/C(=N\OS(=O)(=O)c1ccc2ccccc2c1)C(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO3S/c1-14(16-7-10-19(11-8-16)21(22,23)24)15(2)25-28-29(26,27)20-12-9-17-5-3-4-6-18(17)13-20/h3-14H,1-2H3/b25-15+
InChIKeyHCMZRANREBBZCN-MFKUBSTISA-N
MW421.44 g/mol
LogP5.74
Rot. Bonds5

About [(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate

[(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate (PubChem CID 53342119) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is [(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate
PubChem CID53342119
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name[(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate
SMILESC/C(=N\OS(=O)(=O)c1ccc2ccccc2c1)C(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO3S/c1-14(16-7-10-19(11-8-16)21(22,23)24)15(2)25-28-29(26,27)20-12-9-17-5-3-4-6-18(17)13-20/h3-14H,1-2H3/b25-15+
InChIKeyHCMZRANREBBZCN-MFKUBSTISA-N
XLogP5.74
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.74
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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Related Compounds

[(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate
CID 53341943
N-(1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3856881
[1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate
CID 72565732
propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate
CID 174116849
propan-2-yl naphthalene-2-sulfonate
CID 54505211
N-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 122227607
phenyl 2-[4-(trifluoromethyl)phenyl]propanoate
CID 174831640
[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
CID 20662975
[(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate
CID 90857301
methoxy naphthalene-2-sulfonate
CID 154112569
ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate
CID 54532875
3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one
CID 159692775

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate?
The IUPAC name of [(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate (CID 53342119) is [(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate.
What is the SMILES notation for [(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate?
The canonical SMILES for [(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate is C/C(=N\OS(=O)(=O)c1ccc2ccccc2c1)C(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate?
The InChIKey is HCMZRANREBBZCN-MFKUBSTISA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-14(16-7-10-19(11-8-16)21(22,23)24)15(2)25-28-29(26,27)20-12-9-17-5-3-4-6-18(17)13-20/h3-14H,1-2H3/b25-15+.
What are the key properties of [(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate?
[(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate has a molecular weight of 421.44 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate is sourced from PubChem (CID 53342119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).