4-tri(propan-2-yl)silylbutane-1-sulfonic acid

C13H30O3SSi — CID 90727897

IUPAC4-tri(propan-2-yl)silylbutane-1-sulfonic acid
SMILESCC(C)[Si](CCCCS(=O)(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C13H30O3SSi/c1-11(2)18(12(3)4,13(5)6)10-8-7-9-17(14,15)16/h11-13H,7-10H2,1-6H3,(H,14,15,16)
InChIKeyIOOLNAGYDHRZRZ-UHFFFAOYSA-N
MW294.53 g/mol
LogP4.33
Rot. Bonds8

About 4-tri(propan-2-yl)silylbutane-1-sulfonic acid

4-tri(propan-2-yl)silylbutane-1-sulfonic acid (PubChem CID 90727897) has the molecular formula C13H30O3SSi and a molecular weight of 294.53 g/mol. Its IUPAC name is 4-tri(propan-2-yl)silylbutane-1-sulfonic acid.

Molecular Properties

Compound Name4-tri(propan-2-yl)silylbutane-1-sulfonic acid
PubChem CID90727897
Molecular FormulaC13H30O3SSi
Molecular Weight294.53 g/mol
Exact Mass294.17
IUPAC Name4-tri(propan-2-yl)silylbutane-1-sulfonic acid
SMILESCC(C)[Si](CCCCS(=O)(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C13H30O3SSi/c1-11(2)18(12(3)4,13(5)6)10-8-7-9-17(14,15)16/h11-13H,7-10H2,1-6H3,(H,14,15,16)
InChIKeyIOOLNAGYDHRZRZ-UHFFFAOYSA-N
XLogP4.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octane-1,8-disulfonic acid
CID 18172926
16-methylheptadecane-1-sulfonic acid
CID 19380804
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
gold;pentane-1-sulfonic acid
CID 174800543
decane-1-sulfonic acid
CID 157391186
3-methylhexane-1,6-disulfonic acid
CID 172692648
CID 88853027
CID 88853027
3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid
CID 91189602

Frequently Asked Questions

What is the IUPAC name of 4-tri(propan-2-yl)silylbutane-1-sulfonic acid?
The IUPAC name of 4-tri(propan-2-yl)silylbutane-1-sulfonic acid (CID 90727897) is 4-tri(propan-2-yl)silylbutane-1-sulfonic acid.
What is the SMILES notation for 4-tri(propan-2-yl)silylbutane-1-sulfonic acid?
The canonical SMILES for 4-tri(propan-2-yl)silylbutane-1-sulfonic acid is CC(C)[Si](CCCCS(=O)(=O)O)(C(C)C)C(C)C.
What is the InChIKey of 4-tri(propan-2-yl)silylbutane-1-sulfonic acid?
The InChIKey is IOOLNAGYDHRZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30O3SSi/c1-11(2)18(12(3)4,13(5)6)10-8-7-9-17(14,15)16/h11-13H,7-10H2,1-6H3,(H,14,15,16).
What are the key properties of 4-tri(propan-2-yl)silylbutane-1-sulfonic acid?
4-tri(propan-2-yl)silylbutane-1-sulfonic acid has a molecular weight of 294.53 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tri(propan-2-yl)silylbutane-1-sulfonic acid is sourced from PubChem (CID 90727897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).