3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid

C7H16O5S4 — CID 59327826

IUPAC3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid
SMILESCS(=O)(=O)CCCSSCCCS(=O)(=O)O
InChIInChI=1S/C7H16O5S4/c1-15(8,9)6-2-4-13-14-5-3-7-16(10,11)12/h2-7H2,1H3,(H,10,11,12)
InChIKeyXPUCKKKIWHPPPK-UHFFFAOYSA-N
MW308.47 g/mol
LogP1.08
Rot. Bonds9

About 3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid

3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid (PubChem CID 59327826) has the molecular formula C7H16O5S4 and a molecular weight of 308.47 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid
PubChem CID59327826
Molecular FormulaC7H16O5S4
Molecular Weight308.47 g/mol
Exact Mass307.99
IUPAC Name3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid
SMILESCS(=O)(=O)CCCSSCCCS(=O)(=O)O
InChIInChI=1S/C7H16O5S4/c1-15(8,9)6-2-4-13-14-5-3-7-16(10,11)12/h2-7H2,1H3,(H,10,11,12)
InChIKeyXPUCKKKIWHPPPK-UHFFFAOYSA-N
XLogP1.08
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 172839515
CID 172839515
dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid
CID 161081392
octane-1,8-disulfonic acid
CID 18172926
CID 88853027
CID 88853027
4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid
CID 175454155
3-methylsulfonylpropyl thiocyanate
CID 137495348
1-methylsulfanyl-4-methylsulfonylbutane
CID 130737042
butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
CID 88530452
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763
butane-1-sulfonic acid;sulfane
CID 174687882
CID 172853428
CID 172853428

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid?
The IUPAC name of 3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid (CID 59327826) is 3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid is CS(=O)(=O)CCCSSCCCS(=O)(=O)O.
What is the InChIKey of 3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid?
The InChIKey is XPUCKKKIWHPPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O5S4/c1-15(8,9)6-2-4-13-14-5-3-7-16(10,11)12/h2-7H2,1H3,(H,10,11,12).
What are the key properties of 3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid?
3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid has a molecular weight of 308.47 g/mol, XLogP of 1.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid is sourced from PubChem (CID 59327826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).