phosphono tridecane-2-sulfonate

C13H29O6PS — CID 175067600

IUPACphosphono tridecane-2-sulfonate
SMILESCCCCCCCCCCCC(C)S(=O)(=O)OP(=O)(O)O
InChIInChI=1S/C13H29O6PS/c1-3-4-5-6-7-8-9-10-11-12-13(2)21(17,18)19-20(14,15)16/h13H,3-12H2,1-2H3,(H2,14,15,16)
InChIKeyCLNVGYLOMOCHBX-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.73
Rot. Bonds13

About phosphono tridecane-2-sulfonate

phosphono tridecane-2-sulfonate (PubChem CID 175067600) has the molecular formula C13H29O6PS and a molecular weight of 344.41 g/mol. Its IUPAC name is phosphono tridecane-2-sulfonate.

Molecular Properties

Compound Namephosphono tridecane-2-sulfonate
PubChem CID175067600
Molecular FormulaC13H29O6PS
Molecular Weight344.41 g/mol
Exact Mass344.14
IUPAC Namephosphono tridecane-2-sulfonate
SMILESCCCCCCCCCCCC(C)S(=O)(=O)OP(=O)(O)O
InChIInChI=1S/C13H29O6PS/c1-3-4-5-6-7-8-9-10-11-12-13(2)21(17,18)19-20(14,15)16/h13H,3-12H2,1-2H3,(H2,14,15,16)
InChIKeyCLNVGYLOMOCHBX-UHFFFAOYSA-N
XLogP3.73
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate
CID 98566307
pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
CID 18963549
2-methylsulfonyloctane
CID 121274607
hydroxy-oxo-sulfanylidene-tetradecan-2-yl-λ6-sulfane
CID 154274925
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
octan-2-ylphosphonic acid
CID 18365588
2-phosphonooxydecylazanium
CID 102322927
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674

Frequently Asked Questions

What is the IUPAC name of phosphono tridecane-2-sulfonate?
The IUPAC name of phosphono tridecane-2-sulfonate (CID 175067600) is phosphono tridecane-2-sulfonate.
What is the SMILES notation for phosphono tridecane-2-sulfonate?
The canonical SMILES for phosphono tridecane-2-sulfonate is CCCCCCCCCCCC(C)S(=O)(=O)OP(=O)(O)O.
What is the InChIKey of phosphono tridecane-2-sulfonate?
The InChIKey is CLNVGYLOMOCHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O6PS/c1-3-4-5-6-7-8-9-10-11-12-13(2)21(17,18)19-20(14,15)16/h13H,3-12H2,1-2H3,(H2,14,15,16).
What are the key properties of phosphono tridecane-2-sulfonate?
phosphono tridecane-2-sulfonate has a molecular weight of 344.41 g/mol, XLogP of 3.73, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono tridecane-2-sulfonate is sourced from PubChem (CID 175067600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).