5-iodohexan-2-yl benzenesulfonate

C12H17IO3S — CID 11057676

IUPAC5-iodohexan-2-yl benzenesulfonate
SMILESCC(I)CCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17IO3S/c1-10(13)8-9-11(2)16-17(14,15)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyZUCNAAMAFLUYFD-UHFFFAOYSA-N
MW368.24 g/mol
LogP3.38
Rot. Bonds6

About 5-iodohexan-2-yl benzenesulfonate

5-iodohexan-2-yl benzenesulfonate (PubChem CID 11057676) has the molecular formula C12H17IO3S and a molecular weight of 368.24 g/mol. Its IUPAC name is 5-iodohexan-2-yl benzenesulfonate.

Molecular Properties

Compound Name5-iodohexan-2-yl benzenesulfonate
PubChem CID11057676
Molecular FormulaC12H17IO3S
Molecular Weight368.24 g/mol
Exact Mass367.99
IUPAC Name5-iodohexan-2-yl benzenesulfonate
SMILESCC(I)CCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17IO3S/c1-10(13)8-9-11(2)16-17(14,15)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyZUCNAAMAFLUYFD-UHFFFAOYSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
pentan-2-yl benzenesulfonate
CID 89440209
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
CID 10690392
[(2R)-4-methylpent-4-en-2-yl] benzenesulfonate
CID 175398336
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
heptan-3-yl benzenesulfonate
CID 89440387
decan-5-yl benzenesulfonate
CID 174435902
(1-cyano-2-methylpropyl) benzenesulfonate
CID 121218806
1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate
CID 141202863

Frequently Asked Questions

What is the IUPAC name of 5-iodohexan-2-yl benzenesulfonate?
The IUPAC name of 5-iodohexan-2-yl benzenesulfonate (CID 11057676) is 5-iodohexan-2-yl benzenesulfonate.
What is the SMILES notation for 5-iodohexan-2-yl benzenesulfonate?
The canonical SMILES for 5-iodohexan-2-yl benzenesulfonate is CC(I)CCC(C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of 5-iodohexan-2-yl benzenesulfonate?
The InChIKey is ZUCNAAMAFLUYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IO3S/c1-10(13)8-9-11(2)16-17(14,15)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 5-iodohexan-2-yl benzenesulfonate?
5-iodohexan-2-yl benzenesulfonate has a molecular weight of 368.24 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodohexan-2-yl benzenesulfonate is sourced from PubChem (CID 11057676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).