4-sulfobutane-1-sulfinate

C4H9O5S2- — CID 123879345

IUPAC4-sulfobutane-1-sulfinate
SMILESO=S([O-])CCCCS(=O)(=O)O
InChIInChI=1S/C4H10O5S2/c5-10(6)3-1-2-4-11(7,8)9/h1-4H2,(H,5,6)(H,7,8,9)/p-1
InChIKeyMZAWBVXRYQIPNM-UHFFFAOYSA-M
MW201.24 g/mol
LogP-0.47
Rot. Bonds5

About 4-sulfobutane-1-sulfinate

4-sulfobutane-1-sulfinate (PubChem CID 123879345) has the molecular formula C4H9O5S2- and a molecular weight of 201.24 g/mol. Its IUPAC name is 4-sulfobutane-1-sulfinate.

Molecular Properties

Compound Name4-sulfobutane-1-sulfinate
PubChem CID123879345
Molecular FormulaC4H9O5S2-
Molecular Weight201.24 g/mol
Exact Mass200.99
IUPAC Name4-sulfobutane-1-sulfinate
SMILESO=S([O-])CCCCS(=O)(=O)O
InChIInChI=1S/C4H10O5S2/c5-10(6)3-1-2-4-11(7,8)9/h1-4H2,(H,5,6)(H,7,8,9)/p-1
InChIKeyMZAWBVXRYQIPNM-UHFFFAOYSA-M
XLogP-0.47
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol
CID 87081362
octane-1,8-disulfonic acid
CID 18172926
4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate
CID 156685379
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
CID 88853027
CID 88853027
silver dodecane-1-sulfinate
CID 86740193
lithium octadecane-1-sulfinate
CID 23714371
16-hydroxyhexadecane-1-sulfonic acid
CID 19978840

Frequently Asked Questions

What is the IUPAC name of 4-sulfobutane-1-sulfinate?
The IUPAC name of 4-sulfobutane-1-sulfinate (CID 123879345) is 4-sulfobutane-1-sulfinate.
What is the SMILES notation for 4-sulfobutane-1-sulfinate?
The canonical SMILES for 4-sulfobutane-1-sulfinate is O=S([O-])CCCCS(=O)(=O)O.
What is the InChIKey of 4-sulfobutane-1-sulfinate?
The InChIKey is MZAWBVXRYQIPNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O5S2/c5-10(6)3-1-2-4-11(7,8)9/h1-4H2,(H,5,6)(H,7,8,9)/p-1.
What are the key properties of 4-sulfobutane-1-sulfinate?
4-sulfobutane-1-sulfinate has a molecular weight of 201.24 g/mol, XLogP of -0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfobutane-1-sulfinate is sourced from PubChem (CID 123879345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).