3-hydroxypropyl sulfo sulfate

C3H8O8S2 — CID 87176338

IUPAC3-hydroxypropyl sulfo sulfate
SMILESO=S(=O)(O)OS(=O)(=O)OCCCO
InChIInChI=1S/C3H8O8S2/c4-2-1-3-10-13(8,9)11-12(5,6)7/h4H,1-3H2,(H,5,6,7)
InChIKeyAFWMBALWPHQKRC-UHFFFAOYSA-N
MW236.22 g/mol
LogP-1.55
Rot. Bonds6

About 3-hydroxypropyl sulfo sulfate

3-hydroxypropyl sulfo sulfate (PubChem CID 87176338) has the molecular formula C3H8O8S2 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-hydroxypropyl sulfo sulfate.

Molecular Properties

Compound Name3-hydroxypropyl sulfo sulfate
PubChem CID87176338
Molecular FormulaC3H8O8S2
Molecular Weight236.22 g/mol
Exact Mass235.97
IUPAC Name3-hydroxypropyl sulfo sulfate
SMILESO=S(=O)(O)OS(=O)(=O)OCCCO
InChIInChI=1S/C3H8O8S2/c4-2-1-3-10-13(8,9)11-12(5,6)7/h4H,1-3H2,(H,5,6,7)
InChIKeyAFWMBALWPHQKRC-UHFFFAOYSA-N
XLogP-1.55
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxypropyl methyl sulfate
CID 54367099
sulfo 3-hydroxypropane-1-sulfonate
CID 54434752
16-hydroxyhexadecyl hydrogen sulfate
CID 57207940
ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate
CID 129051064
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
2-hydroxyethyl sulfanyl sulfate
CID 155762422
butyl sulfooxy sulfate
CID 174944783
lithium 5-hydroxypentyl sulfate
CID 23563916
12-sulfanyldodecyl hydrogen sulfate
CID 118452917
5-hydroxypentyl methanesulfonate
CID 19894604
12-hydroxydodecyl sulfate
CID 167388974
1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane
CID 91484008

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl sulfo sulfate?
The IUPAC name of 3-hydroxypropyl sulfo sulfate (CID 87176338) is 3-hydroxypropyl sulfo sulfate.
What is the SMILES notation for 3-hydroxypropyl sulfo sulfate?
The canonical SMILES for 3-hydroxypropyl sulfo sulfate is O=S(=O)(O)OS(=O)(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl sulfo sulfate?
The InChIKey is AFWMBALWPHQKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O8S2/c4-2-1-3-10-13(8,9)11-12(5,6)7/h4H,1-3H2,(H,5,6,7).
What are the key properties of 3-hydroxypropyl sulfo sulfate?
3-hydroxypropyl sulfo sulfate has a molecular weight of 236.22 g/mol, XLogP of -1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl sulfo sulfate is sourced from PubChem (CID 87176338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).