hexan-2-yl iodo sulfate

C6H13IO4S — CID 146320800

IUPAChexan-2-yl iodo sulfate
SMILESCCCCC(C)OS(=O)(=O)OI
InChIInChI=1S/C6H13IO4S/c1-3-4-5-6(2)10-12(8,9)11-7/h6H,3-5H2,1-2H3
InChIKeyDSWHKLYXSNKMPY-UHFFFAOYSA-N
MW308.14 g/mol
LogP2.19
Rot. Bonds6

About hexan-2-yl iodo sulfate

hexan-2-yl iodo sulfate (PubChem CID 146320800) has the molecular formula C6H13IO4S and a molecular weight of 308.14 g/mol. Its IUPAC name is hexan-2-yl iodo sulfate.

Molecular Properties

Compound Namehexan-2-yl iodo sulfate
PubChem CID146320800
Molecular FormulaC6H13IO4S
Molecular Weight308.14 g/mol
Exact Mass307.96
IUPAC Namehexan-2-yl iodo sulfate
SMILESCCCCC(C)OS(=O)(=O)OI
InChIInChI=1S/C6H13IO4S/c1-3-4-5-6(2)10-12(8,9)11-7/h6H,3-5H2,1-2H3
InChIKeyDSWHKLYXSNKMPY-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptan-2-yl ethanesulfonate
CID 89439773
octan-2-yl ethanesulfonate
CID 89439714
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 124524473
azanium dodecan-2-yl sulfate
CID 141333110
potassium octan-2-yl sulfate
CID 101286744
hexadecan-2-yloxysulfonyl 3-aminopropanoate
CID 175194098
[(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane
CID 124674172
2-nitrosulfonyloxyoctane
CID 174611671
hexane-2-sulfonyl iodide
CID 87941836
pentan-2-yl methanesulfonate
CID 12859934
[(Z,2R)-heptadec-12-en-2-yl] methanesulfonate
CID 118938830

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl iodo sulfate?
The IUPAC name of hexan-2-yl iodo sulfate (CID 146320800) is hexan-2-yl iodo sulfate.
What is the SMILES notation for hexan-2-yl iodo sulfate?
The canonical SMILES for hexan-2-yl iodo sulfate is CCCCC(C)OS(=O)(=O)OI.
What is the InChIKey of hexan-2-yl iodo sulfate?
The InChIKey is DSWHKLYXSNKMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13IO4S/c1-3-4-5-6(2)10-12(8,9)11-7/h6H,3-5H2,1-2H3.
What are the key properties of hexan-2-yl iodo sulfate?
hexan-2-yl iodo sulfate has a molecular weight of 308.14 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl iodo sulfate is sourced from PubChem (CID 146320800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).