2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid

C9H21NO3S — CID 118012213

IUPAC2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid
SMILESCNCC(C)(C)CC(C)(C)S(=O)(=O)O
InChIInChI=1S/C9H21NO3S/c1-8(2,7-10-5)6-9(3,4)14(11,12)13/h10H,6-7H2,1-5H3,(H,11,12,13)
InChIKeyOWUGKVACFPBZSM-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.29
Rot. Bonds5

About 2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid

2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid (PubChem CID 118012213) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid.

Molecular Properties

Compound Name2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid
PubChem CID118012213
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid
SMILESCNCC(C)(C)CC(C)(C)S(=O)(=O)O
InChIInChI=1S/C9H21NO3S/c1-8(2,7-10-5)6-9(3,4)14(11,12)13/h10H,6-7H2,1-5H3,(H,11,12,13)
InChIKeyOWUGKVACFPBZSM-UHFFFAOYSA-N
XLogP1.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid?
The IUPAC name of 2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid (CID 118012213) is 2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid.
What is the SMILES notation for 2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid?
The canonical SMILES for 2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid is CNCC(C)(C)CC(C)(C)S(=O)(=O)O.
What is the InChIKey of 2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid?
The InChIKey is OWUGKVACFPBZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-8(2,7-10-5)6-9(3,4)14(11,12)13/h10H,6-7H2,1-5H3,(H,11,12,13).
What are the key properties of 2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid?
2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid has a molecular weight of 223.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-5-(methylamino)pentane-2-sulfonic acid is sourced from PubChem (CID 118012213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).