8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid

C13H27Cl2NO5S2 — CID 54584529

IUPAC8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid
SMILESCC(C)(CCS(=O)(=O)CCCCCCCCS(=O)(=O)O)N(Cl)Cl
InChIInChI=1S/C13H27Cl2NO5S2/c1-13(2,16(14)15)9-12-22(17,18)10-7-5-3-4-6-8-11-23(19,20)21/h3-12H2,1-2H3,(H,19,20,21)
InChIKeyQLGDARIZDKLYID-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.41
Rot. Bonds13

About 8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid

8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid (PubChem CID 54584529) has the molecular formula C13H27Cl2NO5S2 and a molecular weight of 412.40 g/mol. Its IUPAC name is 8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid.

Molecular Properties

Compound Name8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid
PubChem CID54584529
Molecular FormulaC13H27Cl2NO5S2
Molecular Weight412.40 g/mol
Exact Mass411.07
IUPAC Name8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid
SMILESCC(C)(CCS(=O)(=O)CCCCCCCCS(=O)(=O)O)N(Cl)Cl
InChIInChI=1S/C13H27Cl2NO5S2/c1-13(2,16(14)15)9-12-22(17,18)10-7-5-3-4-6-8-11-23(19,20)21/h3-12H2,1-2H3,(H,19,20,21)
InChIKeyQLGDARIZDKLYID-UHFFFAOYSA-N
XLogP3.41
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid
CID 25054883
octane-1,8-disulfonic acid
CID 18172926
2-(dichloroamino)-2-methylpropane-1-sulfonic acid
CID 11708365
pentane-1,5-disulfonic acid;hydrate
CID 133062445
sodium;2-(dichloroamino)-2-methylpropane-1-sulfonic acid;hydride
CID 173043495
7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid
CID 142684707
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid
CID 45268019
decane-1-sulfonic acid
CID 157391186
16-methylheptadecane-1-sulfonic acid
CID 19380804

Frequently Asked Questions

What is the IUPAC name of 8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid?
The IUPAC name of 8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid (CID 54584529) is 8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid.
What is the SMILES notation for 8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid?
The canonical SMILES for 8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid is CC(C)(CCS(=O)(=O)CCCCCCCCS(=O)(=O)O)N(Cl)Cl.
What is the InChIKey of 8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid?
The InChIKey is QLGDARIZDKLYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27Cl2NO5S2/c1-13(2,16(14)15)9-12-22(17,18)10-7-5-3-4-6-8-11-23(19,20)21/h3-12H2,1-2H3,(H,19,20,21).
What are the key properties of 8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid?
8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid has a molecular weight of 412.40 g/mol, XLogP of 3.41, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid is sourced from PubChem (CID 54584529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).