tetradecane-2,13-disulfonic acid

C14H30O6S2 — CID 155491142

IUPACtetradecane-2,13-disulfonic acid
SMILESCC(CCCCCCCCCCC(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C14H30O6S2/c1-13(21(15,16)17)11-9-7-5-3-4-6-8-10-12-14(2)22(18,19)20/h13-14H,3-12H2,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyDKWVSEKXBNEKRO-UHFFFAOYSA-N
MW358.52 g/mol
LogP3.44
Rot. Bonds13

About tetradecane-2,13-disulfonic acid

tetradecane-2,13-disulfonic acid (PubChem CID 155491142) has the molecular formula C14H30O6S2 and a molecular weight of 358.52 g/mol. Its IUPAC name is tetradecane-2,13-disulfonic acid.

Molecular Properties

Compound Nametetradecane-2,13-disulfonic acid
PubChem CID155491142
Molecular FormulaC14H30O6S2
Molecular Weight358.52 g/mol
Exact Mass358.15
IUPAC Nametetradecane-2,13-disulfonic acid
SMILESCC(CCCCCCCCCCC(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C14H30O6S2/c1-13(21(15,16)17)11-9-7-5-3-4-6-8-10-12-14(2)22(18,19)20/h13-14H,3-12H2,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyDKWVSEKXBNEKRO-UHFFFAOYSA-N
XLogP3.44
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
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13-aminotridecane-2-sulfonic acid
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4-silylbutane-2-sulfonic acid
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6-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 87770315
hydroxy-oxo-sulfanylidene-tetradecan-2-yl-λ6-sulfane
CID 154274925
4-methylsulfanylbutane-2-sulfonic acid
CID 118258379
1,1-dihydroxyundecane-2,6,10-trisulfonic acid
CID 172718062
(2R)-butane-2-sulfonic acid
CID 46398806
5-hydroperoxyhexane-2-sulfonic acid
CID 20769707
5-methyl-6-oxoheptane-2-sulfonic acid
CID 164944783
azane;6-methylheptan-1-ol;sulfuric acid
CID 174550383

Frequently Asked Questions

What is the IUPAC name of tetradecane-2,13-disulfonic acid?
The IUPAC name of tetradecane-2,13-disulfonic acid (CID 155491142) is tetradecane-2,13-disulfonic acid.
What is the SMILES notation for tetradecane-2,13-disulfonic acid?
The canonical SMILES for tetradecane-2,13-disulfonic acid is CC(CCCCCCCCCCC(C)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of tetradecane-2,13-disulfonic acid?
The InChIKey is DKWVSEKXBNEKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O6S2/c1-13(21(15,16)17)11-9-7-5-3-4-6-8-10-12-14(2)22(18,19)20/h13-14H,3-12H2,1-2H3,(H,15,16,17)(H,18,19,20).
What are the key properties of tetradecane-2,13-disulfonic acid?
tetradecane-2,13-disulfonic acid has a molecular weight of 358.52 g/mol, XLogP of 3.44, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecane-2,13-disulfonic acid is sourced from PubChem (CID 155491142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).