[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide

C9H5F3NO2S- — CID 139242771

IUPAC[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide
SMILES[N-]=C=c1ccc(=CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H5F3NO2S/c10-9(11,12)16(14,15)6-8-3-1-7(5-13)2-4-8/h1-4,6H/q-1
InChIKeyPAKGNZCTBNXXBR-UHFFFAOYSA-N
MW248.21 g/mol
LogP0.27
Rot. Bonds1

About [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide

[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide (PubChem CID 139242771) has the molecular formula C9H5F3NO2S- and a molecular weight of 248.21 g/mol. Its IUPAC name is [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide.

Molecular Properties

Compound Name[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide
PubChem CID139242771
Molecular FormulaC9H5F3NO2S-
Molecular Weight248.21 g/mol
Exact Mass248.00
IUPAC Name[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide
SMILES[N-]=C=c1ccc(=CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H5F3NO2S/c10-9(11,12)16(14,15)6-8-3-1-7(5-13)2-4-8/h1-4,6H/q-1
InChIKeyPAKGNZCTBNXXBR-UHFFFAOYSA-N
XLogP0.27
TPSA56.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide?
The IUPAC name of [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide (CID 139242771) is [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide.
What is the SMILES notation for [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide?
The canonical SMILES for [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide is [N-]=C=c1ccc(=CS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide?
The InChIKey is PAKGNZCTBNXXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3NO2S/c10-9(11,12)16(14,15)6-8-3-1-7(5-13)2-4-8/h1-4,6H/q-1.
What are the key properties of [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide?
[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide has a molecular weight of 248.21 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide is sourced from PubChem (CID 139242771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).