3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid

C13H28O6S2 — CID 89440329

IUPAC3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid
SMILESCCC(C(C)C)C(C(CC)C(C)C)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H28O6S2/c1-7-11(9(3)4)13(20(14,15)16,21(17,18)19)12(8-2)10(5)6/h9-12H,7-8H2,1-6H3,(H,14,15,16)(H,17,18,19)
InChIKeyQYSYPGYYUQWWTL-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.82
Rot. Bonds8

About 3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid

3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid (PubChem CID 89440329) has the molecular formula C13H28O6S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid.

Molecular Properties

Compound Name3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid
PubChem CID89440329
Molecular FormulaC13H28O6S2
Molecular Weight344.50 g/mol
Exact Mass344.13
IUPAC Name3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid
SMILESCCC(C(C)C)C(C(CC)C(C)C)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H28O6S2/c1-7-11(9(3)4)13(20(14,15)16,21(17,18)19)12(8-2)10(5)6/h9-12H,7-8H2,1-6H3,(H,14,15,16)(H,17,18,19)
InChIKeyQYSYPGYYUQWWTL-UHFFFAOYSA-N
XLogP2.82
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-dipropylnonane-5,5-disulfonic acid
CID 89439471
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
7,9-dimethylpentadecane-8,8-disulfonic acid
CID 89439516
3-ethyl-2-hydroxy-4-methyl-2-propan-2-ylpentanoic acid
CID 79304533
(2R)-butane-2-sulfonic acid
CID 46398806
3-tert-butylheptane-2-sulfonic acid
CID 142743562
1,1-diamino-2-ethylbutane-1-sulfonic acid
CID 141479920
azane;2,2-dimethylpentane-3-sulfonic acid
CID 175150693
CID 87069248
CID 87069248
butan-2-ol;sulfurothioic O-acid
CID 175241517
(3S)-3-ethyl-2,2-difluoro-4-methylpentane
CID 178144568
sodium;3-ethylpentane-3-sulfonic acid;hydride
CID 173432345

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid?
The IUPAC name of 3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid (CID 89440329) is 3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid.
What is the SMILES notation for 3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid?
The canonical SMILES for 3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid is CCC(C(C)C)C(C(CC)C(C)C)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid?
The InChIKey is QYSYPGYYUQWWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O6S2/c1-7-11(9(3)4)13(20(14,15)16,21(17,18)19)12(8-2)10(5)6/h9-12H,7-8H2,1-6H3,(H,14,15,16)(H,17,18,19).
What are the key properties of 3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid?
3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid has a molecular weight of 344.50 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid is sourced from PubChem (CID 89440329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).