(1,1-difluoro-3-iodoheptyl)sulfonylbenzene

C13H17F2IO2S — CID 16744044

IUPAC(1,1-difluoro-3-iodoheptyl)sulfonylbenzene
SMILESCCCCC(I)CC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17F2IO2S/c1-2-3-7-11(16)10-13(14,15)19(17,18)12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3
InChIKeyDUAKQPWQLAGXPZ-UHFFFAOYSA-N
MW402.24 g/mol
LogP4.44
Rot. Bonds7

About (1,1-difluoro-3-iodoheptyl)sulfonylbenzene

(1,1-difluoro-3-iodoheptyl)sulfonylbenzene (PubChem CID 16744044) has the molecular formula C13H17F2IO2S and a molecular weight of 402.24 g/mol. Its IUPAC name is (1,1-difluoro-3-iodoheptyl)sulfonylbenzene.

Molecular Properties

Compound Name(1,1-difluoro-3-iodoheptyl)sulfonylbenzene
PubChem CID16744044
Molecular FormulaC13H17F2IO2S
Molecular Weight402.24 g/mol
Exact Mass402.00
IUPAC Name(1,1-difluoro-3-iodoheptyl)sulfonylbenzene
SMILESCCCCC(I)CC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17F2IO2S/c1-2-3-7-11(16)10-13(14,15)19(17,18)12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3
InChIKeyDUAKQPWQLAGXPZ-UHFFFAOYSA-N
XLogP4.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-3-iodoheptyl)sulfonylbenzene?
The IUPAC name of (1,1-difluoro-3-iodoheptyl)sulfonylbenzene (CID 16744044) is (1,1-difluoro-3-iodoheptyl)sulfonylbenzene.
What is the SMILES notation for (1,1-difluoro-3-iodoheptyl)sulfonylbenzene?
The canonical SMILES for (1,1-difluoro-3-iodoheptyl)sulfonylbenzene is CCCCC(I)CC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1,1-difluoro-3-iodoheptyl)sulfonylbenzene?
The InChIKey is DUAKQPWQLAGXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2IO2S/c1-2-3-7-11(16)10-13(14,15)19(17,18)12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3.
What are the key properties of (1,1-difluoro-3-iodoheptyl)sulfonylbenzene?
(1,1-difluoro-3-iodoheptyl)sulfonylbenzene has a molecular weight of 402.24 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-3-iodoheptyl)sulfonylbenzene is sourced from PubChem (CID 16744044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).