4-(4-methylsulfonylbutoxy)butane-1-sulfinate

C9H19O5S2- — CID 89121418

IUPAC4-(4-methylsulfonylbutoxy)butane-1-sulfinate
SMILESCS(=O)(=O)CCCCOCCCCS(=O)[O-]
InChIInChI=1S/C9H20O5S2/c1-16(12,13)9-5-3-7-14-6-2-4-8-15(10)11/h2-9H2,1H3,(H,10,11)/p-1
InChIKeyZNCKSYLKVAYUAL-UHFFFAOYSA-M
MW271.38 g/mol
LogP0.49
Rot. Bonds10

About 4-(4-methylsulfonylbutoxy)butane-1-sulfinate

4-(4-methylsulfonylbutoxy)butane-1-sulfinate (PubChem CID 89121418) has the molecular formula C9H19O5S2- and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-(4-methylsulfonylbutoxy)butane-1-sulfinate.

Molecular Properties

Compound Name4-(4-methylsulfonylbutoxy)butane-1-sulfinate
PubChem CID89121418
Molecular FormulaC9H19O5S2-
Molecular Weight271.38 g/mol
Exact Mass271.07
IUPAC Name4-(4-methylsulfonylbutoxy)butane-1-sulfinate
SMILESCS(=O)(=O)CCCCOCCCCS(=O)[O-]
InChIInChI=1S/C9H20O5S2/c1-16(12,13)9-5-3-7-14-6-2-4-8-15(10)11/h2-9H2,1H3,(H,10,11)/p-1
InChIKeyZNCKSYLKVAYUAL-UHFFFAOYSA-M
XLogP0.49
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane
CID 91149824
3-dodecoxypropane-1-sulfinate
CID 57250750
sodium 2-methylsulfonylethanesulfinate
CID 130538115
4-sulfobutane-1-sulfinate
CID 123879345
2-methylsulfonyloxyethanesulfinate
CID 175079217
4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate
CID 156685379
silver dodecane-1-sulfinate
CID 86740193
lithium octadecane-1-sulfinate
CID 23714371
N-ethyl-2-(3-methylsulfonylpropoxy)ethanamine
CID 63191293
8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide
CID 20805312
sodium;1-dodecoxydodecane;sulfite
CID 89262454
10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol
CID 20805189

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylbutoxy)butane-1-sulfinate?
The IUPAC name of 4-(4-methylsulfonylbutoxy)butane-1-sulfinate (CID 89121418) is 4-(4-methylsulfonylbutoxy)butane-1-sulfinate.
What is the SMILES notation for 4-(4-methylsulfonylbutoxy)butane-1-sulfinate?
The canonical SMILES for 4-(4-methylsulfonylbutoxy)butane-1-sulfinate is CS(=O)(=O)CCCCOCCCCS(=O)[O-].
What is the InChIKey of 4-(4-methylsulfonylbutoxy)butane-1-sulfinate?
The InChIKey is ZNCKSYLKVAYUAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20O5S2/c1-16(12,13)9-5-3-7-14-6-2-4-8-15(10)11/h2-9H2,1H3,(H,10,11)/p-1.
What are the key properties of 4-(4-methylsulfonylbutoxy)butane-1-sulfinate?
4-(4-methylsulfonylbutoxy)butane-1-sulfinate has a molecular weight of 271.38 g/mol, XLogP of 0.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylbutoxy)butane-1-sulfinate is sourced from PubChem (CID 89121418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).