6-(methylsulfonylmethylsulfonylamino)hexanoic acid

C8H17NO6S2 — CID 82839698

IUPAC6-(methylsulfonylmethylsulfonylamino)hexanoic acid
SMILESCS(=O)(=O)CS(=O)(=O)NCCCCCC(=O)O
InChIInChI=1S/C8H17NO6S2/c1-16(12,13)7-17(14,15)9-6-4-2-3-5-8(10)11/h9H,2-7H2,1H3,(H,10,11)
InChIKeyPMWPMQGWTIEYBD-UHFFFAOYSA-N
MW287.36 g/mol
LogP-0.45
Rot. Bonds9

About 6-(methylsulfonylmethylsulfonylamino)hexanoic acid

6-(methylsulfonylmethylsulfonylamino)hexanoic acid (PubChem CID 82839698) has the molecular formula C8H17NO6S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 6-(methylsulfonylmethylsulfonylamino)hexanoic acid.

Molecular Properties

Compound Name6-(methylsulfonylmethylsulfonylamino)hexanoic acid
PubChem CID82839698
Molecular FormulaC8H17NO6S2
Molecular Weight287.36 g/mol
Exact Mass287.05
IUPAC Name6-(methylsulfonylmethylsulfonylamino)hexanoic acid
SMILESCS(=O)(=O)CS(=O)(=O)NCCCCCC(=O)O
InChIInChI=1S/C8H17NO6S2/c1-16(12,13)7-17(14,15)9-6-4-2-3-5-8(10)11/h9H,2-7H2,1H3,(H,10,11)
InChIKeyPMWPMQGWTIEYBD-UHFFFAOYSA-N
XLogP-0.45
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(ethylsulfonylamino)octanoic acid
CID 21103229
7-(butylsulfonylamino)heptanoic acid
CID 24704780
11-(octylsulfonylamino)undecanoic acid
CID 4605614
7-(2-methoxyethylsulfonylamino)heptanoic acid
CID 55010122
5-aminopentanoic acid;5-(ethylsulfonylamino)pentanoic acid
CID 161088986
N-(5-bromopentyl)-1-methylsulfonylmethanesulfonamide
CID 107323115
5-(dimethylsulfamoylamino)pentanoic acid
CID 62034311
5-(propylsulfamoylamino)pentanoic acid
CID 114806222
4-(chloromethylsulfonylamino)butanoic acid
CID 63664973
6-(ethenylsulfonylamino)hexanoic acid
CID 121396494
5-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid
CID 79594453
7-[[methyl(propan-2-yl)sulfamoyl]amino]heptanoic acid
CID 54947148

Frequently Asked Questions

What is the IUPAC name of 6-(methylsulfonylmethylsulfonylamino)hexanoic acid?
The IUPAC name of 6-(methylsulfonylmethylsulfonylamino)hexanoic acid (CID 82839698) is 6-(methylsulfonylmethylsulfonylamino)hexanoic acid.
What is the SMILES notation for 6-(methylsulfonylmethylsulfonylamino)hexanoic acid?
The canonical SMILES for 6-(methylsulfonylmethylsulfonylamino)hexanoic acid is CS(=O)(=O)CS(=O)(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-(methylsulfonylmethylsulfonylamino)hexanoic acid?
The InChIKey is PMWPMQGWTIEYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO6S2/c1-16(12,13)7-17(14,15)9-6-4-2-3-5-8(10)11/h9H,2-7H2,1H3,(H,10,11).
What are the key properties of 6-(methylsulfonylmethylsulfonylamino)hexanoic acid?
6-(methylsulfonylmethylsulfonylamino)hexanoic acid has a molecular weight of 287.36 g/mol, XLogP of -0.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylsulfonylmethylsulfonylamino)hexanoic acid is sourced from PubChem (CID 82839698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).