1-oxo-1-phosphanyloxydodecane-2-sulfonic acid

C12H25O5PS — CID 139630899

IUPAC1-oxo-1-phosphanyloxydodecane-2-sulfonic acid
SMILESCCCCCCCCCCC(C(=O)OP)S(=O)(=O)O
InChIInChI=1S/C12H25O5PS/c1-2-3-4-5-6-7-8-9-10-11(12(13)17-18)19(14,15)16/h11H,2-10,18H2,1H3,(H,14,15,16)
InChIKeyLSGQJYFPYOYBKV-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.11
Rot. Bonds11

About 1-oxo-1-phosphanyloxydodecane-2-sulfonic acid

1-oxo-1-phosphanyloxydodecane-2-sulfonic acid (PubChem CID 139630899) has the molecular formula C12H25O5PS and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-oxo-1-phosphanyloxydodecane-2-sulfonic acid.

Molecular Properties

Compound Name1-oxo-1-phosphanyloxydodecane-2-sulfonic acid
PubChem CID139630899
Molecular FormulaC12H25O5PS
Molecular Weight312.37 g/mol
Exact Mass312.12
IUPAC Name1-oxo-1-phosphanyloxydodecane-2-sulfonic acid
SMILESCCCCCCCCCCC(C(=O)OP)S(=O)(=O)O
InChIInChI=1S/C12H25O5PS/c1-2-3-4-5-6-7-8-9-10-11(12(13)17-18)19(14,15)16/h11H,2-10,18H2,1H3,(H,14,15,16)
InChIKeyLSGQJYFPYOYBKV-UHFFFAOYSA-N
XLogP3.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-1-phosphanyloxydodecane-2-sulfonic acid?
The IUPAC name of 1-oxo-1-phosphanyloxydodecane-2-sulfonic acid (CID 139630899) is 1-oxo-1-phosphanyloxydodecane-2-sulfonic acid.
What is the SMILES notation for 1-oxo-1-phosphanyloxydodecane-2-sulfonic acid?
The canonical SMILES for 1-oxo-1-phosphanyloxydodecane-2-sulfonic acid is CCCCCCCCCCC(C(=O)OP)S(=O)(=O)O.
What is the InChIKey of 1-oxo-1-phosphanyloxydodecane-2-sulfonic acid?
The InChIKey is LSGQJYFPYOYBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O5PS/c1-2-3-4-5-6-7-8-9-10-11(12(13)17-18)19(14,15)16/h11H,2-10,18H2,1H3,(H,14,15,16).
What are the key properties of 1-oxo-1-phosphanyloxydodecane-2-sulfonic acid?
1-oxo-1-phosphanyloxydodecane-2-sulfonic acid has a molecular weight of 312.37 g/mol, XLogP of 3.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-1-phosphanyloxydodecane-2-sulfonic acid is sourced from PubChem (CID 139630899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).