4-silylbutane-2-sulfonic acid

C4H12O3SSi — CID 175153997

IUPAC4-silylbutane-2-sulfonic acid
SMILESCC(CC[SiH3])S(=O)(=O)O
InChIInChI=1S/C4H12O3SSi/c1-4(2-3-9)8(5,6)7/h4H,2-3H2,1,9H3,(H,5,6,7)
InChIKeyWYCPSVUQYVHNDM-UHFFFAOYSA-N
MW168.29 g/mol
LogP-0.56
Rot. Bonds3

About 4-silylbutane-2-sulfonic acid

4-silylbutane-2-sulfonic acid (PubChem CID 175153997) has the molecular formula C4H12O3SSi and a molecular weight of 168.29 g/mol. Its IUPAC name is 4-silylbutane-2-sulfonic acid.

Molecular Properties

Compound Name4-silylbutane-2-sulfonic acid
PubChem CID175153997
Molecular FormulaC4H12O3SSi
Molecular Weight168.29 g/mol
Exact Mass168.03
IUPAC Name4-silylbutane-2-sulfonic acid
SMILESCC(CC[SiH3])S(=O)(=O)O
InChIInChI=1S/C4H12O3SSi/c1-4(2-3-9)8(5,6)7/h4H,2-3H2,1,9H3,(H,5,6,7)
InChIKeyWYCPSVUQYVHNDM-UHFFFAOYSA-N
XLogP-0.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.29
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetradecane-2,13-disulfonic acid
CID 155491142
4-methylsulfanylbutane-2-sulfonic acid
CID 118258379
(2R)-butane-2-sulfonic acid
CID 46398806
5-hydroperoxyhexane-2-sulfonic acid
CID 20769707
5-methyl-6-oxoheptane-2-sulfonic acid
CID 164944783
5-silylpent-4-yne-2-sulfonic acid
CID 158767942
pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
CID 18963549
4-cyclohexylbutane-2-sulfonic acid
CID 88555201
4-aminobutane-2-sulfonic acid;phosphoric acid
CID 175430155
13-aminotridecane-2-sulfonic acid
CID 142636781
CID 87069248
CID 87069248

Frequently Asked Questions

What is the IUPAC name of 4-silylbutane-2-sulfonic acid?
The IUPAC name of 4-silylbutane-2-sulfonic acid (CID 175153997) is 4-silylbutane-2-sulfonic acid.
What is the SMILES notation for 4-silylbutane-2-sulfonic acid?
The canonical SMILES for 4-silylbutane-2-sulfonic acid is CC(CC[SiH3])S(=O)(=O)O.
What is the InChIKey of 4-silylbutane-2-sulfonic acid?
The InChIKey is WYCPSVUQYVHNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12O3SSi/c1-4(2-3-9)8(5,6)7/h4H,2-3H2,1,9H3,(H,5,6,7).
What are the key properties of 4-silylbutane-2-sulfonic acid?
4-silylbutane-2-sulfonic acid has a molecular weight of 168.29 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-silylbutane-2-sulfonic acid is sourced from PubChem (CID 175153997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).