ethyl 6-amino-5-methylhexane-1-sulfonate

C9H21NO3S — CID 174541448

IUPACethyl 6-amino-5-methylhexane-1-sulfonate
SMILESCCOS(=O)(=O)CCCCC(C)CN
InChIInChI=1S/C9H21NO3S/c1-3-13-14(11,12)7-5-4-6-9(2)8-10/h9H,3-8,10H2,1-2H3
InChIKeyRVLMADYAZXGUKD-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.12
Rot. Bonds8

About ethyl 6-amino-5-methylhexane-1-sulfonate

ethyl 6-amino-5-methylhexane-1-sulfonate (PubChem CID 174541448) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is ethyl 6-amino-5-methylhexane-1-sulfonate.

Molecular Properties

Compound Nameethyl 6-amino-5-methylhexane-1-sulfonate
PubChem CID174541448
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Nameethyl 6-amino-5-methylhexane-1-sulfonate
SMILESCCOS(=O)(=O)CCCCC(C)CN
InChIInChI=1S/C9H21NO3S/c1-3-13-14(11,12)7-5-4-6-9(2)8-10/h9H,3-8,10H2,1-2H3
InChIKeyRVLMADYAZXGUKD-UHFFFAOYSA-N
XLogP1.12
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylmethyl)-2-methoxyethanesulfonamide
CID 72148758
3-(Aminomethyl)-5-methylhexane-1-sulfonyl fluoride
CID 165868733
N-(5-methylhexan-2-yl)propane-2-sulfonamide
CID 61361229
N-(2-ethylhexyl)butane-1-sulfonamide
CID 19681660
N-hexyl-2-methylpentane-3-sulfonamide
CID 21426679
N-(4-methylpentyl)propane-2-sulfonamide
CID 61357014
N-(4-methylpentyl)ethanesulfonamide
CID 61357015
N-(4-methylpentyl)propane-1-sulfonamide
CID 61383791
N-(5-methylhexyl)propane-2-sulfonamide
CID 79002824
2-methoxy-N-(3-methylbutyl)ethanesulfonamide
CID 86846857
2-methyl-N-(4-methylpentyl)propane-1-sulfonamide
CID 88571247
Ethyl 1-aminododecane-1-sulfonate
CID 88798451

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-methylhexane-1-sulfonate?
The IUPAC name of ethyl 6-amino-5-methylhexane-1-sulfonate (CID 174541448) is ethyl 6-amino-5-methylhexane-1-sulfonate.
What is the SMILES notation for ethyl 6-amino-5-methylhexane-1-sulfonate?
The canonical SMILES for ethyl 6-amino-5-methylhexane-1-sulfonate is CCOS(=O)(=O)CCCCC(C)CN.
What is the InChIKey of ethyl 6-amino-5-methylhexane-1-sulfonate?
The InChIKey is RVLMADYAZXGUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-3-13-14(11,12)7-5-4-6-9(2)8-10/h9H,3-8,10H2,1-2H3.
What are the key properties of ethyl 6-amino-5-methylhexane-1-sulfonate?
ethyl 6-amino-5-methylhexane-1-sulfonate has a molecular weight of 223.34 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-methylhexane-1-sulfonate is sourced from PubChem (CID 174541448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).