1-amino-2-methylheptane-2-sulfonic acid

C8H19NO3S — CID 86229774

IUPAC1-amino-2-methylheptane-2-sulfonic acid
SMILESCCCCCC(C)(CN)S(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-3-4-5-6-8(2,7-9)13(10,11)12/h3-7,9H2,1-2H3,(H,10,11,12)
InChIKeyZUSHTVRPWCIMMU-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.17
Rot. Bonds6

About 1-amino-2-methylheptane-2-sulfonic acid

1-amino-2-methylheptane-2-sulfonic acid (PubChem CID 86229774) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-amino-2-methylheptane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-2-methylheptane-2-sulfonic acid
PubChem CID86229774
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name1-amino-2-methylheptane-2-sulfonic acid
SMILESCCCCCC(C)(CN)S(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-3-4-5-6-8(2,7-9)13(10,11)12/h3-7,9H2,1-2H3,(H,10,11,12)
InChIKeyZUSHTVRPWCIMMU-UHFFFAOYSA-N
XLogP1.17
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-amino-3-hydroxy-2-methylpropane-2-sulfonic acid
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2-hydroxyundecane-2-sulfonic acid
CID 24797633
CID 175985360
CID 175985360
21-undecyltritetracontane-21-sulfonic acid
CID 175161908
3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane
CID 169224285
8-heptylpentadecan-8-amine;sulfuric acid
CID 173205041
13-dodecylpentacosan-13-amine;sulfuric acid
CID 173210525
azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid
CID 174876443
12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid
CID 87353892
tricosane;trifluoromethanesulfonic acid
CID 161255361
2-methyl-2-propyldodecan-1-amine
CID 55195079

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methylheptane-2-sulfonic acid?
The IUPAC name of 1-amino-2-methylheptane-2-sulfonic acid (CID 86229774) is 1-amino-2-methylheptane-2-sulfonic acid.
What is the SMILES notation for 1-amino-2-methylheptane-2-sulfonic acid?
The canonical SMILES for 1-amino-2-methylheptane-2-sulfonic acid is CCCCCC(C)(CN)S(=O)(=O)O.
What is the InChIKey of 1-amino-2-methylheptane-2-sulfonic acid?
The InChIKey is ZUSHTVRPWCIMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-3-4-5-6-8(2,7-9)13(10,11)12/h3-7,9H2,1-2H3,(H,10,11,12).
What are the key properties of 1-amino-2-methylheptane-2-sulfonic acid?
1-amino-2-methylheptane-2-sulfonic acid has a molecular weight of 209.31 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methylheptane-2-sulfonic acid is sourced from PubChem (CID 86229774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).