methyl 6-aminohexane-3-sulfonate

C7H17NO3S — CID 174526982

IUPACmethyl 6-aminohexane-3-sulfonate
SMILESCCC(CCCN)S(=O)(=O)OC
InChIInChI=1S/C7H17NO3S/c1-3-7(5-4-6-8)12(9,10)11-2/h7H,3-6,8H2,1-2H3
InChIKeyWDKUAKADZQPQSP-UHFFFAOYSA-N
MW195.28 g/mol
LogP0.48
Rot. Bonds6

About methyl 6-aminohexane-3-sulfonate

methyl 6-aminohexane-3-sulfonate (PubChem CID 174526982) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is methyl 6-aminohexane-3-sulfonate.

Molecular Properties

Compound Namemethyl 6-aminohexane-3-sulfonate
PubChem CID174526982
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Namemethyl 6-aminohexane-3-sulfonate
SMILESCCC(CCCN)S(=O)(=O)OC
InChIInChI=1S/C7H17NO3S/c1-3-7(5-4-6-8)12(9,10)11-2/h7H,3-6,8H2,1-2H3
InChIKeyWDKUAKADZQPQSP-UHFFFAOYSA-N
XLogP0.48
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-aminopropyl undecane-3-sulfonate
CID 174455247
1,6-diaminohexane-3-sulfonic acid
CID 19767334
1,5-diaminopentane-2-sulfonic acid
CID 130176465
methyl hydrogen sulfate;pentan-1-amine
CID 173267345
dimethyl sulfate;octadecan-1-amine
CID 174658904
methyl hydrogen sulfate;octadecan-1-amine
CID 173395931
3-(2-methylpropylsulfonyl)pentan-1-amine
CID 64697185
4-methoxy-4-propoxybutan-1-amine
CID 173191706
4-ethoxyhexan-1-amine
CID 21432824
4-(6-hydroxyhexan-3-ylsulfonyl)hexan-1-ol
CID 87496667
hexane-1,4-diamine;hydrochloride
CID 118144198
hexane-1,4-diamine;trihydrate
CID 173409010

Frequently Asked Questions

What is the IUPAC name of methyl 6-aminohexane-3-sulfonate?
The IUPAC name of methyl 6-aminohexane-3-sulfonate (CID 174526982) is methyl 6-aminohexane-3-sulfonate.
What is the SMILES notation for methyl 6-aminohexane-3-sulfonate?
The canonical SMILES for methyl 6-aminohexane-3-sulfonate is CCC(CCCN)S(=O)(=O)OC.
What is the InChIKey of methyl 6-aminohexane-3-sulfonate?
The InChIKey is WDKUAKADZQPQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-3-7(5-4-6-8)12(9,10)11-2/h7H,3-6,8H2,1-2H3.
What are the key properties of methyl 6-aminohexane-3-sulfonate?
methyl 6-aminohexane-3-sulfonate has a molecular weight of 195.28 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-aminohexane-3-sulfonate is sourced from PubChem (CID 174526982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).