4-ditert-butylphosphanylbutane-1-sulfonic acid

C12H27O3PS — CID 163215986

IUPAC4-ditert-butylphosphanylbutane-1-sulfonic acid
SMILESCC(C)(C)P(CCCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C12H27O3PS/c1-11(2,3)16(12(4,5)6)9-7-8-10-17(13,14)15/h7-10H2,1-6H3,(H,13,14,15)
InChIKeyNHXKKEGLRZEPLN-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.73
Rot. Bonds5

About 4-ditert-butylphosphanylbutane-1-sulfonic acid

4-ditert-butylphosphanylbutane-1-sulfonic acid (PubChem CID 163215986) has the molecular formula C12H27O3PS and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-ditert-butylphosphanylbutane-1-sulfonic acid.

Molecular Properties

Compound Name4-ditert-butylphosphanylbutane-1-sulfonic acid
PubChem CID163215986
Molecular FormulaC12H27O3PS
Molecular Weight282.39 g/mol
Exact Mass282.14
IUPAC Name4-ditert-butylphosphanylbutane-1-sulfonic acid
SMILESCC(C)(C)P(CCCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C12H27O3PS/c1-11(2,3)16(12(4,5)6)9-7-8-10-17(13,14)15/h7-10H2,1-6H3,(H,13,14,15)
InChIKeyNHXKKEGLRZEPLN-UHFFFAOYSA-N
XLogP3.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ditert-butylphosphanylbutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ditert-butylphosphanylbutane-1-sulfonic acid?
The IUPAC name of 4-ditert-butylphosphanylbutane-1-sulfonic acid (CID 163215986) is 4-ditert-butylphosphanylbutane-1-sulfonic acid.
What is the SMILES notation for 4-ditert-butylphosphanylbutane-1-sulfonic acid?
The canonical SMILES for 4-ditert-butylphosphanylbutane-1-sulfonic acid is CC(C)(C)P(CCCCS(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 4-ditert-butylphosphanylbutane-1-sulfonic acid?
The InChIKey is NHXKKEGLRZEPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O3PS/c1-11(2,3)16(12(4,5)6)9-7-8-10-17(13,14)15/h7-10H2,1-6H3,(H,13,14,15).
What are the key properties of 4-ditert-butylphosphanylbutane-1-sulfonic acid?
4-ditert-butylphosphanylbutane-1-sulfonic acid has a molecular weight of 282.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ditert-butylphosphanylbutane-1-sulfonic acid is sourced from PubChem (CID 163215986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).