methylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium

C16H25N2O2S+ — CID 159723459

IUPACmethylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium
SMILESC=[N+]=NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C16H25N2O2S/c1-10(2)13-8-14(11(3)4)16(15(9-13)12(5)6)21(19,20)18-17-7/h8-12H,7H2,1-6H3/q+1
InChIKeyMCBATHJXJAUTSP-UHFFFAOYSA-N
MW309.46 g/mol
LogP4.11
Rot. Bonds5

About methylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium

methylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium (PubChem CID 159723459) has the molecular formula C16H25N2O2S+ and a molecular weight of 309.46 g/mol. Its IUPAC name is methylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium.

Molecular Properties

Compound Namemethylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium
PubChem CID159723459
Molecular FormulaC16H25N2O2S+
Molecular Weight309.46 g/mol
Exact Mass309.16
IUPAC Namemethylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium
SMILESC=[N+]=NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C16H25N2O2S/c1-10(2)13-8-14(11(3)4)16(15(9-13)12(5)6)21(19,20)18-17-7/h8-12H,7H2,1-6H3/q+1
InChIKeyMCBATHJXJAUTSP-UHFFFAOYSA-N
XLogP4.11
TPSA60.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
oxido-oxo-sulfanylidene-[2,4,6-tri(propan-2-yl)phenyl]-λ6-sulfane
CID 59594085
(NE)-N-[(2-methylphenyl)methylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 71681926
N-methylmethanesulfonamide;N-methyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 123143002
N-[(E)-3-methylbutan-2-ylideneamino]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 12563993
2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine
CID 25198448
2-ethenyl-1,3,5-tri(propan-2-yl)benzene
CID 12920624
N-(2,5-dimethylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 2058209
1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyltriazole
CID 19818805
3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
CID 25036140
3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene
CID 11007699
N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 3407313

Frequently Asked Questions

What is the IUPAC name of methylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium?
The IUPAC name of methylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium (CID 159723459) is methylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium.
What is the SMILES notation for methylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium?
The canonical SMILES for methylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium is C=[N+]=NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of methylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium?
The InChIKey is MCBATHJXJAUTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N2O2S/c1-10(2)13-8-14(11(3)4)16(15(9-13)12(5)6)21(19,20)18-17-7/h8-12H,7H2,1-6H3/q+1.
What are the key properties of methylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium?
methylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium has a molecular weight of 309.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium is sourced from PubChem (CID 159723459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).