4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide

C11H11F4NO4S2 — CID 174675629

IUPAC4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide
SMILESO=S(=O)(CF)N(c1ccccc1)S(=O)(=O)CC=CC(F)(F)F
InChIInChI=1S/C11H11F4NO4S2/c12-9-22(19,20)16(10-5-2-1-3-6-10)21(17,18)8-4-7-11(13,14)15/h1-7H,8-9H2
InChIKeyDVRQURDHMXSUDV-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.20
Rot. Bonds6

About 4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide

4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide (PubChem CID 174675629) has the molecular formula C11H11F4NO4S2 and a molecular weight of 361.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide
PubChem CID174675629
Molecular FormulaC11H11F4NO4S2
Molecular Weight361.34 g/mol
Exact Mass361.01
IUPAC Name4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide
SMILESO=S(=O)(CF)N(c1ccccc1)S(=O)(=O)CC=CC(F)(F)F
InChIInChI=1S/C11H11F4NO4S2/c12-9-22(19,20)16(10-5-2-1-3-6-10)21(17,18)8-4-7-11(13,14)15/h1-7H,8-9H2
InChIKeyDVRQURDHMXSUDV-UHFFFAOYSA-N
XLogP2.20
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N,N-diphenylaniline;trifluoromethanesulfonic acid
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1-phenyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]benzene
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[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene
CID 141207433
N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline
CID 102494666
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CID 101351722

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide (CID 174675629) is 4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide is O=S(=O)(CF)N(c1ccccc1)S(=O)(=O)CC=CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide?
The InChIKey is DVRQURDHMXSUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO4S2/c12-9-22(19,20)16(10-5-2-1-3-6-10)21(17,18)8-4-7-11(13,14)15/h1-7H,8-9H2.
What are the key properties of 4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide?
4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide has a molecular weight of 361.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(fluoromethylsulfonyl)-N-phenylbut-2-ene-1-sulfonamide is sourced from PubChem (CID 174675629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).