4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate

C12H25O5S2- — CID 58436638

IUPAC4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate
SMILESCC(C)(C)S(=O)(=O)CCCCOCCCCS(=O)[O-]
InChIInChI=1S/C12H26O5S2/c1-12(2,3)19(15,16)11-7-5-9-17-8-4-6-10-18(13)14/h4-11H2,1-3H3,(H,13,14)/p-1
InChIKeyFCBGREHHZDRGNE-UHFFFAOYSA-M
MW313.46 g/mol
LogP1.66
Rot. Bonds10

About 4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate

4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate (PubChem CID 58436638) has the molecular formula C12H25O5S2- and a molecular weight of 313.46 g/mol. Its IUPAC name is 4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate.

Molecular Properties

Compound Name4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate
PubChem CID58436638
Molecular FormulaC12H25O5S2-
Molecular Weight313.46 g/mol
Exact Mass313.11
IUPAC Name4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate
SMILESCC(C)(C)S(=O)(=O)CCCCOCCCCS(=O)[O-]
InChIInChI=1S/C12H26O5S2/c1-12(2,3)19(15,16)11-7-5-9-17-8-4-6-10-18(13)14/h4-11H2,1-3H3,(H,13,14)/p-1
InChIKeyFCBGREHHZDRGNE-UHFFFAOYSA-M
XLogP1.66
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 51.66
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

(3-Butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate
CID 90674486
Methoxypropyl sulfone
CID 87183022
Butoxysulfolane
CID 129785244
1-Ethoxy-2-[2-(2-ethoxyethylsulfonyl)ethylsulfonyl]ethane
CID 310813
1-(Butylsulfonyl)-2-[2-(butylsulfonyl)ethoxy]ethane
CID 5302369
Disodium;3-[2-[2-(3-sulfonatopropylsulfanyl)ethoxy]ethylsulfanyl]propane-1-sulfonate
CID 12346413
3-[2-[2-(3-Sulfopropylsulfanyl)ethoxy]ethylsulfanyl]propane-1-sulfonic acid
CID 12346414
1-Ethoxy-2-(2-ethoxyethylsulfonyl)ethane
CID 15864746
1-[2-(2-Butoxyethylsulfonyl)ethoxy]butane
CID 15864747
2-(2-Methylpropoxy)thiolane 1,1-dioxide
CID 18921416
1-(Ethenesulfonyl)-4-[4-(ethenesulfonyl)butoxy]butane
CID 19693376
1-Ethoxy-4-methylsulfonylbutane
CID 19901590

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate?
The IUPAC name of 4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate (CID 58436638) is 4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate.
What is the SMILES notation for 4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate?
The canonical SMILES for 4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate is CC(C)(C)S(=O)(=O)CCCCOCCCCS(=O)[O-].
What is the InChIKey of 4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate?
The InChIKey is FCBGREHHZDRGNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O5S2/c1-12(2,3)19(15,16)11-7-5-9-17-8-4-6-10-18(13)14/h4-11H2,1-3H3,(H,13,14)/p-1.
What are the key properties of 4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate?
4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate has a molecular weight of 313.46 g/mol, XLogP of 1.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylsulfonylbutoxy)butane-1-sulfinate is sourced from PubChem (CID 58436638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).