N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide

C12H12FNO4S2 — CID 145127504

IUPACN-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide
SMILESC=C/C=C(\C=C)S(=O)(=O)N(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12FNO4S2/c1-3-8-11(4-2)19(15,16)14(13)20(17,18)12-9-6-5-7-10-12/h3-10H,1-2H2/b11-8+
InChIKeySIJOLUAWEUNTHF-DHZHZOJOSA-N
MW317.36 g/mol
LogP2.15
Rot. Bonds6

About N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide

N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide (PubChem CID 145127504) has the molecular formula C12H12FNO4S2 and a molecular weight of 317.36 g/mol. Its IUPAC name is N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide
PubChem CID145127504
Molecular FormulaC12H12FNO4S2
Molecular Weight317.36 g/mol
Exact Mass317.02
IUPAC NameN-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide
SMILESC=C/C=C(\C=C)S(=O)(=O)N(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12FNO4S2/c1-3-8-11(4-2)19(15,16)14(13)20(17,18)12-9-6-5-7-10-12/h3-10H,1-2H2/b11-8+
InChIKeySIJOLUAWEUNTHF-DHZHZOJOSA-N
XLogP2.15
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane
CID 142310236
[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]sulfonylbenzene
CID 134299911
N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide
CID 142835485
N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide
CID 149093436
(2Z)-2-(benzenesulfonyl)penta-2,4-dienoic acid
CID 90286525
CID 172719968
CID 172719968
N-prop-2-enylbenzenesulfonohydrazide
CID 67638701
(113C)ethenylsulfonylbenzene
CID 66995821
(3E)-hexa-1,3,5-triene-3-sulfonamide
CID 143985215
(3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene
CID 138646292
benzenesulfonic acid;ethenamine
CID 175283513
1-(benzenesulfonyl)but-3-en-2-one
CID 15267268

Frequently Asked Questions

What is the IUPAC name of N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide (CID 145127504) is N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide is C=C/C=C(\C=C)S(=O)(=O)N(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide?
The InChIKey is SIJOLUAWEUNTHF-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H12FNO4S2/c1-3-8-11(4-2)19(15,16)14(13)20(17,18)12-9-6-5-7-10-12/h3-10H,1-2H2/b11-8+.
What are the key properties of N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide?
N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide has a molecular weight of 317.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 145127504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).