(benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene

C13H10FIO4S2 — CID 132518084

IUPAC(benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C(F)(I)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10FIO4S2/c14-13(15,20(16,17)11-7-3-1-4-8-11)21(18,19)12-9-5-2-6-10-12/h1-10H
InChIKeyWTKYBQBGQJPZCL-UHFFFAOYSA-N
MW440.26 g/mol
LogP2.95
Rot. Bonds4

About (benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene

(benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene (PubChem CID 132518084) has the molecular formula C13H10FIO4S2 and a molecular weight of 440.26 g/mol. Its IUPAC name is (benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene.

Molecular Properties

Compound Name(benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene
PubChem CID132518084
Molecular FormulaC13H10FIO4S2
Molecular Weight440.26 g/mol
Exact Mass439.90
IUPAC Name(benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C(F)(I)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10FIO4S2/c14-13(15,20(16,17)11-7-3-1-4-8-11)21(18,19)12-9-5-2-6-10-12/h1-10H
InChIKeyWTKYBQBGQJPZCL-UHFFFAOYSA-N
XLogP2.95
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

triiodomethylsulfonylbenzene
CID 22887646
ethane;trifluoromethylsulfonylbenzene
CID 144556552
benzene;tribromomethylsulfonylbenzene
CID 70302042
[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene
CID 141207433
[3-(benzenesulfonyl)-3,3-difluoropropyl]benzene
CID 11335440
N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60762861
2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol
CID 10639033
(7-chloro-1,1-difluoroheptyl)sulfonylbenzene
CID 163297693
[(Z)-4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]azanium
CID 155585088
N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline
CID 102494666
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene
CID 174906410

Frequently Asked Questions

What is the IUPAC name of (benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene?
The IUPAC name of (benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene (CID 132518084) is (benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene.
What is the SMILES notation for (benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene?
The canonical SMILES for (benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene is O=S(=O)(c1ccccc1)C(F)(I)S(=O)(=O)c1ccccc1.
What is the InChIKey of (benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene?
The InChIKey is WTKYBQBGQJPZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FIO4S2/c14-13(15,20(16,17)11-7-3-1-4-8-11)21(18,19)12-9-5-2-6-10-12/h1-10H.
What are the key properties of (benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene?
(benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene has a molecular weight of 440.26 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene is sourced from PubChem (CID 132518084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).