[hexan-3-yl(methyl)amino]methanesulfonic acid

C8H19NO3S — CID 89376589

IUPAC[hexan-3-yl(methyl)amino]methanesulfonic acid
SMILESCCCC(CC)N(C)CS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-4-6-8(5-2)9(3)7-13(10,11)12/h8H,4-7H2,1-3H3,(H,10,11,12)
InChIKeyJPSUNCHUGGPDNP-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.34
Rot. Bonds6

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

[hexan-3-yl(methyl)amino]methanesulfonic acid (PubChem CID 89376589) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is [hexan-3-yl(methyl)amino]methanesulfonic acid.

Molecular Properties

Compound Name[hexan-3-yl(methyl)amino]methanesulfonic acid
PubChem CID89376589
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name[hexan-3-yl(methyl)amino]methanesulfonic acid
SMILESCCCC(CC)N(C)CS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-4-6-8(5-2)9(3)7-13(10,11)12/h8H,4-7H2,1-3H3,(H,10,11,12)
InChIKeyJPSUNCHUGGPDNP-UHFFFAOYSA-N
XLogP1.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.34
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

2-[hexan-3-yl(methyl)amino]ethanesulfonic acid
CID 142409189
methyl 2-[[(3R)-hexan-3-yl]-methylamino]acetate
CID 90862212
2-[butan-2-yl(methyl)amino]ethanesulfonic acid
CID 170225415
2-(dihydroxyamino)butane-1-sulfonic acid
CID 139659602
di(hexan-3-yl)carbamic acid
CID 88787380
N-hexan-3-yl-N-oxidohydroxylamine
CID 163692081
pentan-3-yl(propan-2-yl)sulfamic acid
CID 156663474
ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide
CID 143678118
N,N-dimethylheptan-4-amine;hydrochloride
CID 138400485
2-N-hexan-3-yl-2-N-methylbutane-1,2-diamine
CID 155282396
3-(dimethylamino)nonadecane-1-sulfonic acid
CID 22378496
(2E,4Z)-N-hexan-3-yl-N,2,3,6-tetramethylhepta-2,4,6-trien-1-amine
CID 170706540

Frequently Asked Questions

What is the IUPAC name of [hexan-3-yl(methyl)amino]methanesulfonic acid?
The IUPAC name of [hexan-3-yl(methyl)amino]methanesulfonic acid (CID 89376589) is [hexan-3-yl(methyl)amino]methanesulfonic acid.
What is the SMILES notation for [hexan-3-yl(methyl)amino]methanesulfonic acid?
The canonical SMILES for [hexan-3-yl(methyl)amino]methanesulfonic acid is CCCC(CC)N(C)CS(=O)(=O)O.
What is the InChIKey of [hexan-3-yl(methyl)amino]methanesulfonic acid?
The InChIKey is JPSUNCHUGGPDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-4-6-8(5-2)9(3)7-13(10,11)12/h8H,4-7H2,1-3H3,(H,10,11,12).
What are the key properties of [hexan-3-yl(methyl)amino]methanesulfonic acid?
[hexan-3-yl(methyl)amino]methanesulfonic acid has a molecular weight of 209.31 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [hexan-3-yl(methyl)amino]methanesulfonic acid is sourced from PubChem (CID 89376589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).