2-[hexan-3-yl(methyl)amino]ethanesulfonic acid

C9H21NO3S — CID 142409189

IUPAC2-[hexan-3-yl(methyl)amino]ethanesulfonic acid
SMILESCCCC(CC)N(C)CCS(=O)(=O)O
InChIInChI=1S/C9H21NO3S/c1-4-6-9(5-2)10(3)7-8-14(11,12)13/h9H,4-8H2,1-3H3,(H,11,12,13)
InChIKeyYDIFTKYULSICMX-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.38
Rot. Bonds7

About 2-[hexan-3-yl(methyl)amino]ethanesulfonic acid

2-[hexan-3-yl(methyl)amino]ethanesulfonic acid (PubChem CID 142409189) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-[hexan-3-yl(methyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[hexan-3-yl(methyl)amino]ethanesulfonic acid
PubChem CID142409189
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name2-[hexan-3-yl(methyl)amino]ethanesulfonic acid
SMILESCCCC(CC)N(C)CCS(=O)(=O)O
InChIInChI=1S/C9H21NO3S/c1-4-6-9(5-2)10(3)7-8-14(11,12)13/h9H,4-8H2,1-3H3,(H,11,12,13)
InChIKeyYDIFTKYULSICMX-UHFFFAOYSA-N
XLogP1.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[hexan-3-yl(methyl)amino]methanesulfonic acid
CID 89376589
2-[butan-2-yl(methyl)amino]ethanesulfonic acid
CID 170225415
2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid
CID 175207479
2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid
CID 89384539
2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid
CID 170223353
3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid
CID 79858971
N,N-dimethylpropan-1-amine;propane-1-sulfonic acid
CID 173037314
methyl 2-[[(3R)-hexan-3-yl]-methylamino]acetate
CID 90862212
3-(dimethylamino)nonadecane-1-sulfonic acid
CID 22378496
N,N-diethylethanamine;2-(dimethylamino)ethanesulfonic acid
CID 175940387
3-[methyl(propyl)amino]hexan-1-ol
CID 91433041
2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid
CID 57278408

Frequently Asked Questions

What is the IUPAC name of 2-[hexan-3-yl(methyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[hexan-3-yl(methyl)amino]ethanesulfonic acid (CID 142409189) is 2-[hexan-3-yl(methyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[hexan-3-yl(methyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[hexan-3-yl(methyl)amino]ethanesulfonic acid is CCCC(CC)N(C)CCS(=O)(=O)O.
What is the InChIKey of 2-[hexan-3-yl(methyl)amino]ethanesulfonic acid?
The InChIKey is YDIFTKYULSICMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-4-6-9(5-2)10(3)7-8-14(11,12)13/h9H,4-8H2,1-3H3,(H,11,12,13).
What are the key properties of 2-[hexan-3-yl(methyl)amino]ethanesulfonic acid?
2-[hexan-3-yl(methyl)amino]ethanesulfonic acid has a molecular weight of 223.34 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexan-3-yl(methyl)amino]ethanesulfonic acid is sourced from PubChem (CID 142409189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).