1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide

C3H7F3N2O4S2 — CID 58173851

IUPAC1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide
SMILESCS(=O)(=O)NCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H7F3N2O4S2/c1-13(9,10)7-2-8-14(11,12)3(4,5)6/h7-8H,2H2,1H3
InChIKeyQUAXKJRHHSHQRI-UHFFFAOYSA-N
MW256.23 g/mol
LogP-1.07
Rot. Bonds4

About 1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide

1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide (PubChem CID 58173851) has the molecular formula C3H7F3N2O4S2 and a molecular weight of 256.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide
PubChem CID58173851
Molecular FormulaC3H7F3N2O4S2
Molecular Weight256.23 g/mol
Exact Mass255.98
IUPAC Name1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide
SMILESCS(=O)(=O)NCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H7F3N2O4S2/c1-13(9,10)7-2-8-14(11,12)3(4,5)6/h7-8H,2H2,1H3
InChIKeyQUAXKJRHHSHQRI-UHFFFAOYSA-N
XLogP-1.07
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide (CID 58173851) is 1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide is CS(=O)(=O)NCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide?
The InChIKey is QUAXKJRHHSHQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7F3N2O4S2/c1-13(9,10)7-2-8-14(11,12)3(4,5)6/h7-8H,2H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide?
1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide has a molecular weight of 256.23 g/mol, XLogP of -1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(methanesulfonamidomethyl)methanesulfonamide is sourced from PubChem (CID 58173851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).