4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate

C10H20O8S6-2 — CID 156685379

IUPAC4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate
SMILESO=S([O-])CCCCS(=O)(=O)SCCSS(=O)(=O)CCCCS(=O)[O-]
InChIInChI=1S/C10H22O8S6/c11-21(12)7-1-3-9-23(15,16)19-5-6-20-24(17,18)10-4-2-8-22(13)14/h1-10H2,(H,11,12)(H,13,14)/p-2
InChIKeyMGOYHOXYZDNSIW-UHFFFAOYSA-L
MW460.66 g/mol
LogP0.43
Rot. Bonds15

About 4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate

4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate (PubChem CID 156685379) has the molecular formula C10H20O8S6-2 and a molecular weight of 460.66 g/mol. Its IUPAC name is 4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate.

Molecular Properties

Compound Name4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate
PubChem CID156685379
Molecular FormulaC10H20O8S6-2
Molecular Weight460.66 g/mol
Exact Mass459.95
IUPAC Name4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate
SMILESO=S([O-])CCCCS(=O)(=O)SCCSS(=O)(=O)CCCCS(=O)[O-]
InChIInChI=1S/C10H22O8S6/c11-21(12)7-1-3-9-23(15,16)19-5-6-20-24(17,18)10-4-2-8-22(13)14/h1-10H2,(H,11,12)(H,13,14)/p-2
InChIKeyMGOYHOXYZDNSIW-UHFFFAOYSA-L
XLogP0.43
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate?
The IUPAC name of 4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate (CID 156685379) is 4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate.
What is the SMILES notation for 4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate?
The canonical SMILES for 4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate is O=S([O-])CCCCS(=O)(=O)SCCSS(=O)(=O)CCCCS(=O)[O-].
What is the InChIKey of 4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate?
The InChIKey is MGOYHOXYZDNSIW-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H22O8S6/c11-21(12)7-1-3-9-23(15,16)19-5-6-20-24(17,18)10-4-2-8-22(13)14/h1-10H2,(H,11,12)(H,13,14)/p-2.
What are the key properties of 4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate?
4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate has a molecular weight of 460.66 g/mol, XLogP of 0.43, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate is sourced from PubChem (CID 156685379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).