3-sulfinooxypropyl hydrogen sulfate

C3H8O7S2 — CID 54529946

IUPAC3-sulfinooxypropyl hydrogen sulfate
SMILESO=S(O)OCCCOS(=O)(=O)O
InChIInChI=1S/C3H8O7S2/c4-11(5)9-2-1-3-10-12(6,7)8/h1-3H2,(H,4,5)(H,6,7,8)
InChIKeyYVUKKVOLERRGCA-UHFFFAOYSA-N
MW220.22 g/mol
LogP-0.65
Rot. Bonds6

About 3-sulfinooxypropyl hydrogen sulfate

3-sulfinooxypropyl hydrogen sulfate (PubChem CID 54529946) has the molecular formula C3H8O7S2 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-sulfinooxypropyl hydrogen sulfate.

Molecular Properties

Compound Name3-sulfinooxypropyl hydrogen sulfate
PubChem CID54529946
Molecular FormulaC3H8O7S2
Molecular Weight220.22 g/mol
Exact Mass219.97
IUPAC Name3-sulfinooxypropyl hydrogen sulfate
SMILESO=S(O)OCCCOS(=O)(=O)O
InChIInChI=1S/C3H8O7S2/c4-11(5)9-2-1-3-10-12(6,7)8/h1-3H2,(H,4,5)(H,6,7,8)
InChIKeyYVUKKVOLERRGCA-UHFFFAOYSA-N
XLogP-0.65
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate
CID 118684592
ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate
CID 129051064
16-hydroxyhexadecyl hydrogen sulfate
CID 57207940
2-hydroxyethyl hydrogen sulfite
CID 6914275
sodium;dodecyl hydrogen sulfate;hydride;hydrogen sulfite
CID 174853065
butyl hydrogen sulfate;phosphane
CID 173112718
heptadecyl hydrogen sulfite
CID 57062838
nonadecyl hydrogen sulfite
CID 57310669
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
butyl hydrogen sulfate;hydrazine
CID 88762415
12-sulfanyldodecyl hydrogen sulfate
CID 118452917
butyl hydrogen sulfate;heptane
CID 175360663

Frequently Asked Questions

What is the IUPAC name of 3-sulfinooxypropyl hydrogen sulfate?
The IUPAC name of 3-sulfinooxypropyl hydrogen sulfate (CID 54529946) is 3-sulfinooxypropyl hydrogen sulfate.
What is the SMILES notation for 3-sulfinooxypropyl hydrogen sulfate?
The canonical SMILES for 3-sulfinooxypropyl hydrogen sulfate is O=S(O)OCCCOS(=O)(=O)O.
What is the InChIKey of 3-sulfinooxypropyl hydrogen sulfate?
The InChIKey is YVUKKVOLERRGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O7S2/c4-11(5)9-2-1-3-10-12(6,7)8/h1-3H2,(H,4,5)(H,6,7,8).
What are the key properties of 3-sulfinooxypropyl hydrogen sulfate?
3-sulfinooxypropyl hydrogen sulfate has a molecular weight of 220.22 g/mol, XLogP of -0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfinooxypropyl hydrogen sulfate is sourced from PubChem (CID 54529946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).