7,9-dimethylpentadecane-8,8-disulfonic acid

C17H36O6S2 — CID 89439516

IUPAC7,9-dimethylpentadecane-8,8-disulfonic acid
SMILESCCCCCCC(C)C(C(C)CCCCCC)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C17H36O6S2/c1-5-7-9-11-13-15(3)17(24(18,19)20,25(21,22)23)16(4)14-12-10-8-6-2/h15-16H,5-14H2,1-4H3,(H,18,19,20)(H,21,22,23)
InChIKeySFZYJVSHDPRNKI-UHFFFAOYSA-N
MW400.60 g/mol
LogP4.67
Rot. Bonds14

About 7,9-dimethylpentadecane-8,8-disulfonic acid

7,9-dimethylpentadecane-8,8-disulfonic acid (PubChem CID 89439516) has the molecular formula C17H36O6S2 and a molecular weight of 400.60 g/mol. Its IUPAC name is 7,9-dimethylpentadecane-8,8-disulfonic acid.

Molecular Properties

Compound Name7,9-dimethylpentadecane-8,8-disulfonic acid
PubChem CID89439516
Molecular FormulaC17H36O6S2
Molecular Weight400.60 g/mol
Exact Mass400.20
IUPAC Name7,9-dimethylpentadecane-8,8-disulfonic acid
SMILESCCCCCCC(C)C(C(C)CCCCCC)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C17H36O6S2/c1-5-7-9-11-13-15(3)17(24(18,19)20,25(21,22)23)16(4)14-12-10-8-6-2/h15-16H,5-14H2,1-4H3,(H,18,19,20)(H,21,22,23)
InChIKeySFZYJVSHDPRNKI-UHFFFAOYSA-N
XLogP4.67
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.67
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

2,3-dimethylundecan-2-amine;sulfuric acid
CID 170436301
pentadecane-2-sulfonic acid
CID 22415353
1-aminooctadecane-1-sulfonic acid
CID 87917836
dodecane-2-sulfonic acid
CID 18963549
(2S)-2-methylpentadecane-1-sulfonic acid
CID 121405460
heptane;propan-2-ol;sulfuric acid
CID 87329461
tricosane;trifluoromethanesulfonic acid
CID 161255361
sodium;hydride;sulfuric acid;undecane
CID 172996516
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
pentacosan-13-amine;sulfuric acid
CID 135341364

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethylpentadecane-8,8-disulfonic acid?
The IUPAC name of 7,9-dimethylpentadecane-8,8-disulfonic acid (CID 89439516) is 7,9-dimethylpentadecane-8,8-disulfonic acid.
What is the SMILES notation for 7,9-dimethylpentadecane-8,8-disulfonic acid?
The canonical SMILES for 7,9-dimethylpentadecane-8,8-disulfonic acid is CCCCCCC(C)C(C(C)CCCCCC)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 7,9-dimethylpentadecane-8,8-disulfonic acid?
The InChIKey is SFZYJVSHDPRNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O6S2/c1-5-7-9-11-13-15(3)17(24(18,19)20,25(21,22)23)16(4)14-12-10-8-6-2/h15-16H,5-14H2,1-4H3,(H,18,19,20)(H,21,22,23).
What are the key properties of 7,9-dimethylpentadecane-8,8-disulfonic acid?
7,9-dimethylpentadecane-8,8-disulfonic acid has a molecular weight of 400.60 g/mol, XLogP of 4.67, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethylpentadecane-8,8-disulfonic acid is sourced from PubChem (CID 89439516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).