hexyl sulfooxy sulfate

C6H14O8S2 — CID 175322750

IUPAChexyl sulfooxy sulfate
SMILESCCCCCCOS(=O)(=O)OOS(=O)(=O)O
InChIInChI=1S/C6H14O8S2/c1-2-3-4-5-6-12-16(10,11)14-13-15(7,8)9/h2-6H2,1H3,(H,7,8,9)
InChIKeyMDFFJQYJQJZLGG-UHFFFAOYSA-N
MW278.30 g/mol
LogP0.58
Rot. Bonds9

About hexyl sulfooxy sulfate

hexyl sulfooxy sulfate (PubChem CID 175322750) has the molecular formula C6H14O8S2 and a molecular weight of 278.30 g/mol. Its IUPAC name is hexyl sulfooxy sulfate.

Molecular Properties

Compound Namehexyl sulfooxy sulfate
PubChem CID175322750
Molecular FormulaC6H14O8S2
Molecular Weight278.30 g/mol
Exact Mass278.01
IUPAC Namehexyl sulfooxy sulfate
SMILESCCCCCCOS(=O)(=O)OOS(=O)(=O)O
InChIInChI=1S/C6H14O8S2/c1-2-3-4-5-6-12-16(10,11)14-13-15(7,8)9/h2-6H2,1H3,(H,7,8,9)
InChIKeyMDFFJQYJQJZLGG-UHFFFAOYSA-N
XLogP0.58
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butyl sulfooxy sulfate
CID 174944783
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
sodium;didodecyl sulfate;hydride;sulfuric acid
CID 174107474
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891

Frequently Asked Questions

What is the IUPAC name of hexyl sulfooxy sulfate?
The IUPAC name of hexyl sulfooxy sulfate (CID 175322750) is hexyl sulfooxy sulfate.
What is the SMILES notation for hexyl sulfooxy sulfate?
The canonical SMILES for hexyl sulfooxy sulfate is CCCCCCOS(=O)(=O)OOS(=O)(=O)O.
What is the InChIKey of hexyl sulfooxy sulfate?
The InChIKey is MDFFJQYJQJZLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O8S2/c1-2-3-4-5-6-12-16(10,11)14-13-15(7,8)9/h2-6H2,1H3,(H,7,8,9).
What are the key properties of hexyl sulfooxy sulfate?
hexyl sulfooxy sulfate has a molecular weight of 278.30 g/mol, XLogP of 0.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl sulfooxy sulfate is sourced from PubChem (CID 175322750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).