3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid

C9H20O6S3 — CID 50938910

IUPAC3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid
SMILESCC(C)(CCS)COS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C9H20O6S3/c1-9(2,4-5-16)8-15-18(13,14)7-3-6-17(10,11)12/h16H,3-8H2,1-2H3,(H,10,11,12)
InChIKeyNHCCDJLIPCDIRH-UHFFFAOYSA-N
MW320.45 g/mol
LogP0.96
Rot. Bonds9

About 3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid

3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid (PubChem CID 50938910) has the molecular formula C9H20O6S3 and a molecular weight of 320.45 g/mol. Its IUPAC name is 3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid
PubChem CID50938910
Molecular FormulaC9H20O6S3
Molecular Weight320.45 g/mol
Exact Mass320.04
IUPAC Name3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid
SMILESCC(C)(CCS)COS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C9H20O6S3/c1-9(2,4-5-16)8-15-18(13,14)7-3-6-17(10,11)12/h16H,3-8H2,1-2H3,(H,10,11,12)
InChIKeyNHCCDJLIPCDIRH-UHFFFAOYSA-N
XLogP0.96
TPSA97.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid?
The IUPAC name of 3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid (CID 50938910) is 3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid is CC(C)(CCS)COS(=O)(=O)CCCS(=O)(=O)O.
What is the InChIKey of 3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid?
The InChIKey is NHCCDJLIPCDIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O6S3/c1-9(2,4-5-16)8-15-18(13,14)7-3-6-17(10,11)12/h16H,3-8H2,1-2H3,(H,10,11,12).
What are the key properties of 3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid?
3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid has a molecular weight of 320.45 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 50938910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).