sulfo butane-2-sulfonate

C4H10O6S2 — CID 175236017

IUPACsulfo butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)OS(=O)(=O)O
InChIInChI=1S/C4H10O6S2/c1-3-4(2)11(5,6)10-12(7,8)9/h4H,3H2,1-2H3,(H,7,8,9)
InChIKeyHXXMJKXFBWGAIN-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.07
Rot. Bonds4

About sulfo butane-2-sulfonate

sulfo butane-2-sulfonate (PubChem CID 175236017) has the molecular formula C4H10O6S2 and a molecular weight of 218.25 g/mol. Its IUPAC name is sulfo butane-2-sulfonate.

Molecular Properties

Compound Namesulfo butane-2-sulfonate
PubChem CID175236017
Molecular FormulaC4H10O6S2
Molecular Weight218.25 g/mol
Exact Mass217.99
IUPAC Namesulfo butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)OS(=O)(=O)O
InChIInChI=1S/C4H10O6S2/c1-3-4(2)11(5,6)10-12(7,8)9/h4H,3H2,1-2H3,(H,7,8,9)
InChIKeyHXXMJKXFBWGAIN-UHFFFAOYSA-N
XLogP-0.07
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-butane-2-sulfonic acid
CID 46398806
CID 87069248
CID 87069248
bis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate
CID 139949440
sulfino butane-2-sulfonate
CID 91164516
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate
CID 87941815
(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
4-methylhexane-3-sulfonic acid
CID 175310277
silane;sulfo hydrogen sulfate
CID 173332743
CID 173332753
CID 173332753
2-amino-3-methylpentanoic acid;sulfuric acid
CID 87083473
2-butan-2-ylsulfonyl-3-methylbutanoic acid
CID 43444428

Frequently Asked Questions

What is the IUPAC name of sulfo butane-2-sulfonate?
The IUPAC name of sulfo butane-2-sulfonate (CID 175236017) is sulfo butane-2-sulfonate.
What is the SMILES notation for sulfo butane-2-sulfonate?
The canonical SMILES for sulfo butane-2-sulfonate is CCC(C)S(=O)(=O)OS(=O)(=O)O.
What is the InChIKey of sulfo butane-2-sulfonate?
The InChIKey is HXXMJKXFBWGAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O6S2/c1-3-4(2)11(5,6)10-12(7,8)9/h4H,3H2,1-2H3,(H,7,8,9).
What are the key properties of sulfo butane-2-sulfonate?
sulfo butane-2-sulfonate has a molecular weight of 218.25 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo butane-2-sulfonate is sourced from PubChem (CID 175236017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).