[(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride

C6H15ClNO7S2- — CID 159205538

IUPAC[(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride
SMILESCS(=O)(=O)OCC(O)[C@@H](N)COS(C)(=O)=O.[Cl-]
InChIInChI=1S/C6H15NO7S2.ClH/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12;/h5-6,8H,3-4,7H2,1-2H3;1H/p-1/t5-,6?;/m0./s1
InChIKeyHWMCADRHYCYMES-GNVLWMSISA-M
MW312.77 g/mol
LogP-5.37
Rot. Bonds7

About [(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride

[(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride (PubChem CID 159205538) has the molecular formula C6H15ClNO7S2- and a molecular weight of 312.77 g/mol. Its IUPAC name is [(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride.

Molecular Properties

Compound Name[(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride
PubChem CID159205538
Molecular FormulaC6H15ClNO7S2-
Molecular Weight312.77 g/mol
Exact Mass312.00
IUPAC Name[(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride
SMILESCS(=O)(=O)OCC(O)[C@@H](N)COS(C)(=O)=O.[Cl-]
InChIInChI=1S/C6H15NO7S2.ClH/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12;/h5-6,8H,3-4,7H2,1-2H3;1H/p-1/t5-,6?;/m0./s1
InChIKeyHWMCADRHYCYMES-GNVLWMSISA-M
XLogP-5.37
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 5-5.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
CID 97038452
(2-amino-3-hydroxy-3-methylsulfonyloxypropyl) methanesulfonate
CID 21337472
[(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate
CID 59891040
[(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate
CID 14283013
[(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate
CID 98534051
2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid
CID 87961771
(3-fluoro-2-hydroxypropyl) methanesulfonate
CID 130127423
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate
CID 118024182
[(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate
CID 138492097
(4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride
CID 19802057
[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
CID 71337924
[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
CID 135122818

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride?
The IUPAC name of [(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride (CID 159205538) is [(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride.
What is the SMILES notation for [(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride?
The canonical SMILES for [(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride is CS(=O)(=O)OCC(O)[C@@H](N)COS(C)(=O)=O.[Cl-].
What is the InChIKey of [(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride?
The InChIKey is HWMCADRHYCYMES-GNVLWMSISA-M. The full InChI is InChI=1S/C6H15NO7S2.ClH/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12;/h5-6,8H,3-4,7H2,1-2H3;1H/p-1/t5-,6?;/m0./s1.
What are the key properties of [(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride?
[(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride has a molecular weight of 312.77 g/mol, XLogP of -5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride is sourced from PubChem (CID 159205538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).