3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate

C6H14O7S3 — CID 118684592

IUPAC3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate
SMILESO=S(O)OCCCSCCCOS(=O)(=O)O
InChIInChI=1S/C6H14O7S3/c7-15(8)12-3-1-5-14-6-2-4-13-16(9,10)11/h1-6H2,(H,7,8)(H,9,10,11)
InChIKeyVIZPHWWUNSQUAC-UHFFFAOYSA-N
MW294.37 g/mol
LogP0.47
Rot. Bonds10

About 3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate

3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate (PubChem CID 118684592) has the molecular formula C6H14O7S3 and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate.

Molecular Properties

Compound Name3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate
PubChem CID118684592
Molecular FormulaC6H14O7S3
Molecular Weight294.37 g/mol
Exact Mass293.99
IUPAC Name3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate
SMILESO=S(O)OCCCSCCCOS(=O)(=O)O
InChIInChI=1S/C6H14O7S3/c7-15(8)12-3-1-5-14-6-2-4-13-16(9,10)11/h1-6H2,(H,7,8)(H,9,10,11)
InChIKeyVIZPHWWUNSQUAC-UHFFFAOYSA-N
XLogP0.47
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate?
The IUPAC name of 3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate (CID 118684592) is 3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate.
What is the SMILES notation for 3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate?
The canonical SMILES for 3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate is O=S(O)OCCCSCCCOS(=O)(=O)O.
What is the InChIKey of 3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate?
The InChIKey is VIZPHWWUNSQUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O7S3/c7-15(8)12-3-1-5-14-6-2-4-13-16(9,10)11/h1-6H2,(H,7,8)(H,9,10,11).
What are the key properties of 3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate?
3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate has a molecular weight of 294.37 g/mol, XLogP of 0.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate is sourced from PubChem (CID 118684592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).