4-hexyl-1,3,2-dioxathiolane 2,2-dioxide

C8H16O4S — CID 11356240

IUPAC4-hexyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESCCCCCCC1COS(=O)(=O)O1
InChIInChI=1S/C8H16O4S/c1-2-3-4-5-6-8-7-11-13(9,10)12-8/h8H,2-7H2,1H3
InChIKeyKDKIUURUGXCGJA-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.62
Rot. Bonds5

About 4-hexyl-1,3,2-dioxathiolane 2,2-dioxide

4-hexyl-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 11356240) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-hexyl-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-hexyl-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID11356240
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name4-hexyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESCCCCCCC1COS(=O)(=O)O1
InChIInChI=1S/C8H16O4S/c1-2-3-4-5-6-8-7-11-13(9,10)12-8/h8H,2-7H2,1H3
InChIKeyKDKIUURUGXCGJA-UHFFFAOYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Npc315034
CID 4329331
n-Octyl sulfate
CID 5121662
CID 5003059
CID 5003059
Nonyl sulfate
CID 22561495
Dodecyl sulfate;hydron
CID 57468502
Hydron;tetradecyl sulfate
CID 88769738
Decyl sulfate;hydron
CID 57483170
CID 88650532
CID 88650532
Dodecyl ethyl sulfate
CID 186642
2-Decanol, 2-(hydrogen sulfate), sodium salt (1:1)
CID 23688954
Sodium cyclododecyl sulfate
CID 22895902
Sodium octan-3-yl sulfate
CID 23682861

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of 4-hexyl-1,3,2-dioxathiolane 2,2-dioxide (CID 11356240) is 4-hexyl-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for 4-hexyl-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for 4-hexyl-1,3,2-dioxathiolane 2,2-dioxide is CCCCCCC1COS(=O)(=O)O1.
What is the InChIKey of 4-hexyl-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is KDKIUURUGXCGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-2-3-4-5-6-8-7-11-13(9,10)12-8/h8H,2-7H2,1H3.
What are the key properties of 4-hexyl-1,3,2-dioxathiolane 2,2-dioxide?
4-hexyl-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 208.28 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 11356240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).