N-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide

C9F12N2O3S5 — CID 13268864

IUPACN-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide
SMILESO=C=NS(=O)(=O)n1c(SC(F)(F)F)c(SC(F)(F)F)c(SC(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C9F12N2O3S5/c10-6(11,12)27-2-3(28-7(13,14)15)5(30-9(19,20)21)23(31(25,26)22-1-24)4(2)29-8(16,17)18
InChIKeyOBDJWGCVEBEVOS-UHFFFAOYSA-N
MW572.42 g/mol
LogP6.36
Rot. Bonds6

About N-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide

N-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide (PubChem CID 13268864) has the molecular formula C9F12N2O3S5 and a molecular weight of 572.42 g/mol. Its IUPAC name is N-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide.

Molecular Properties

Compound NameN-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide
PubChem CID13268864
Molecular FormulaC9F12N2O3S5
Molecular Weight572.42 g/mol
Exact Mass571.83
IUPAC NameN-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide
SMILESO=C=NS(=O)(=O)n1c(SC(F)(F)F)c(SC(F)(F)F)c(SC(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C9F12N2O3S5/c10-6(11,12)27-2-3(28-7(13,14)15)5(30-9(19,20)21)23(31(25,26)22-1-24)4(2)29-8(16,17)18
InChIKeyOBDJWGCVEBEVOS-UHFFFAOYSA-N
XLogP6.36
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.42
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide?
The IUPAC name of N-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide (CID 13268864) is N-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide.
What is the SMILES notation for N-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide?
The canonical SMILES for N-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide is O=C=NS(=O)(=O)n1c(SC(F)(F)F)c(SC(F)(F)F)c(SC(F)(F)F)c1SC(F)(F)F.
What is the InChIKey of N-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide?
The InChIKey is OBDJWGCVEBEVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F12N2O3S5/c10-6(11,12)27-2-3(28-7(13,14)15)5(30-9(19,20)21)23(31(25,26)22-1-24)4(2)29-8(16,17)18.
What are the key properties of N-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide?
N-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide has a molecular weight of 572.42 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide is sourced from PubChem (CID 13268864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).