6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid

C12H13F2IO4S — CID 16744047

IUPAC6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid
SMILESO=C(O)CCC(I)CC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13F2IO4S/c13-12(14,8-9(15)6-7-11(16)17)20(18,19)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,16,17)
InChIKeyYHAMLCVOUMGJIG-UHFFFAOYSA-N
MW418.20 g/mol
LogP3.11
Rot. Bonds7

About 6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid

6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid (PubChem CID 16744047) has the molecular formula C12H13F2IO4S and a molecular weight of 418.20 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid.

Molecular Properties

Compound Name6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid
PubChem CID16744047
Molecular FormulaC12H13F2IO4S
Molecular Weight418.20 g/mol
Exact Mass417.95
IUPAC Name6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid
SMILESO=C(O)CCC(I)CC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13F2IO4S/c13-12(14,8-9(15)6-7-11(16)17)20(18,19)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,16,17)
InChIKeyYHAMLCVOUMGJIG-UHFFFAOYSA-N
XLogP3.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,1-difluoro-3-iodoheptyl)sulfonylbenzene
CID 16744044
ethane;trifluoromethylsulfonylbenzene
CID 144556552
(benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene
CID 132518084
[3-(benzenesulfonyl)-3,3-difluoropropyl]benzene
CID 11335440
triiodomethylsulfonylbenzene
CID 22887646
(7-chloro-1,1-difluoroheptyl)sulfonylbenzene
CID 163297693
(4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid
CID 67797417
5-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683197
11,11,12,12,12-pentafluoro-9-iodododecanoic acid
CID 150431838
benzenesulfonic acid;butanedioic acid;propanedioic acid
CID 130302786
(3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol
CID 122598739
5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one
CID 71696960

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid?
The IUPAC name of 6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid (CID 16744047) is 6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid.
What is the SMILES notation for 6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid?
The canonical SMILES for 6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid is O=C(O)CCC(I)CC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid?
The InChIKey is YHAMLCVOUMGJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2IO4S/c13-12(14,8-9(15)6-7-11(16)17)20(18,19)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,16,17).
What are the key properties of 6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid?
6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid has a molecular weight of 418.20 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-6,6-difluoro-4-iodohexanoic acid is sourced from PubChem (CID 16744047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).