5-(methanesulfonamido)-5-methylhexane-3-sulfinate

C8H18NO4S2- — CID 123655034

IUPAC5-(methanesulfonamido)-5-methylhexane-3-sulfinate
SMILESCCC(CC(C)(C)NS(C)(=O)=O)S(=O)[O-]
InChIInChI=1S/C8H19NO4S2/c1-5-7(14(10)11)6-8(2,3)9-15(4,12)13/h7,9H,5-6H2,1-4H3,(H,10,11)/p-1
InChIKeyRRZCXEPVIYAUSV-UHFFFAOYSA-M
MW256.37 g/mol
LogP0.36
Rot. Bonds6

About 5-(methanesulfonamido)-5-methylhexane-3-sulfinate

5-(methanesulfonamido)-5-methylhexane-3-sulfinate (PubChem CID 123655034) has the molecular formula C8H18NO4S2- and a molecular weight of 256.37 g/mol. Its IUPAC name is 5-(methanesulfonamido)-5-methylhexane-3-sulfinate.

Molecular Properties

Compound Name5-(methanesulfonamido)-5-methylhexane-3-sulfinate
PubChem CID123655034
Molecular FormulaC8H18NO4S2-
Molecular Weight256.37 g/mol
Exact Mass256.07
IUPAC Name5-(methanesulfonamido)-5-methylhexane-3-sulfinate
SMILESCCC(CC(C)(C)NS(C)(=O)=O)S(=O)[O-]
InChIInChI=1S/C8H19NO4S2/c1-5-7(14(10)11)6-8(2,3)9-15(4,12)13/h7,9H,5-6H2,1-4H3,(H,10,11)/p-1
InChIKeyRRZCXEPVIYAUSV-UHFFFAOYSA-M
XLogP0.36
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methanesulfonamido)-5-methylhexane-3-sulfinate?
The IUPAC name of 5-(methanesulfonamido)-5-methylhexane-3-sulfinate (CID 123655034) is 5-(methanesulfonamido)-5-methylhexane-3-sulfinate.
What is the SMILES notation for 5-(methanesulfonamido)-5-methylhexane-3-sulfinate?
The canonical SMILES for 5-(methanesulfonamido)-5-methylhexane-3-sulfinate is CCC(CC(C)(C)NS(C)(=O)=O)S(=O)[O-].
What is the InChIKey of 5-(methanesulfonamido)-5-methylhexane-3-sulfinate?
The InChIKey is RRZCXEPVIYAUSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19NO4S2/c1-5-7(14(10)11)6-8(2,3)9-15(4,12)13/h7,9H,5-6H2,1-4H3,(H,10,11)/p-1.
What are the key properties of 5-(methanesulfonamido)-5-methylhexane-3-sulfinate?
5-(methanesulfonamido)-5-methylhexane-3-sulfinate has a molecular weight of 256.37 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methanesulfonamido)-5-methylhexane-3-sulfinate is sourced from PubChem (CID 123655034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).