5-(disulfanyl)nonane-2,3-disulfonic acid

C9H20O6S4 — CID 87520094

IUPAC5-(disulfanyl)nonane-2,3-disulfonic acid
SMILESCCCCC(CC(C(C)S(=O)(=O)O)S(=O)(=O)O)SS
InChIInChI=1S/C9H20O6S4/c1-3-4-5-8(17-16)6-9(19(13,14)15)7(2)18(10,11)12/h7-9,16H,3-6H2,1-2H3,(H,10,11,12)(H,13,14,15)
InChIKeyHDTHAMQIFDTOBB-UHFFFAOYSA-N
MW352.52 g/mol
LogP2.05
Rot. Bonds9

About 5-(disulfanyl)nonane-2,3-disulfonic acid

5-(disulfanyl)nonane-2,3-disulfonic acid (PubChem CID 87520094) has the molecular formula C9H20O6S4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 5-(disulfanyl)nonane-2,3-disulfonic acid.

Molecular Properties

Compound Name5-(disulfanyl)nonane-2,3-disulfonic acid
PubChem CID87520094
Molecular FormulaC9H20O6S4
Molecular Weight352.52 g/mol
Exact Mass352.01
IUPAC Name5-(disulfanyl)nonane-2,3-disulfonic acid
SMILESCCCCC(CC(C(C)S(=O)(=O)O)S(=O)(=O)O)SS
InChIInChI=1S/C9H20O6S4/c1-3-4-5-8(17-16)6-9(19(13,14)15)7(2)18(10,11)12/h7-9,16H,3-6H2,1-2H3,(H,10,11,12)(H,13,14,15)
InChIKeyHDTHAMQIFDTOBB-UHFFFAOYSA-N
XLogP2.05
TPSA108.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(disulfanyl)nonane-2,3-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butylheptane-2-sulfonic acid
CID 142743562
3-methyloctadecane-2-sulfonic acid
CID 90874440
3-carbamoylheptane-2-sulfonic acid
CID 122612183
nonane-5-sulfonic acid
CID 22325204
7-(disulfanyl)tetracosane
CID 175109513
1-hydroxypentane-1-sulfonic acid
CID 3016389
4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid
CID 87520643
6-ethyldecane-4-sulfonic acid
CID 142743561
azane;tributyl(methyl)phosphanium;trifluoromethanesulfonic acid
CID 174524240
dodecane-3,4-disulfonic acid
CID 90992683
3-butyldec-7-ene-2-sulfonic acid
CID 173007982
1-amino-2-hydroxynonane-3-sulfonic acid
CID 141131819

Frequently Asked Questions

What is the IUPAC name of 5-(disulfanyl)nonane-2,3-disulfonic acid?
The IUPAC name of 5-(disulfanyl)nonane-2,3-disulfonic acid (CID 87520094) is 5-(disulfanyl)nonane-2,3-disulfonic acid.
What is the SMILES notation for 5-(disulfanyl)nonane-2,3-disulfonic acid?
The canonical SMILES for 5-(disulfanyl)nonane-2,3-disulfonic acid is CCCCC(CC(C(C)S(=O)(=O)O)S(=O)(=O)O)SS.
What is the InChIKey of 5-(disulfanyl)nonane-2,3-disulfonic acid?
The InChIKey is HDTHAMQIFDTOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O6S4/c1-3-4-5-8(17-16)6-9(19(13,14)15)7(2)18(10,11)12/h7-9,16H,3-6H2,1-2H3,(H,10,11,12)(H,13,14,15).
What are the key properties of 5-(disulfanyl)nonane-2,3-disulfonic acid?
5-(disulfanyl)nonane-2,3-disulfonic acid has a molecular weight of 352.52 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(disulfanyl)nonane-2,3-disulfonic acid is sourced from PubChem (CID 87520094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).