[(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate

C9H20O12S3 — CID 98534051

IUPAC[(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)[C@H](O)[C@H](OS(C)(=O)=O)[C@H](O)COS(C)(=O)=O
InChIInChI=1S/C9H20O12S3/c1-22(13,14)19-4-6(10)8(12)9(21-24(3,17)18)7(11)5-20-23(2,15)16/h6-12H,4-5H2,1-3H3/t6-,7-,8+,9-/m1/s1
InChIKeyMFOPJKLJJZBKRD-LURQLKTLSA-N
MW416.45 g/mol
LogP-3.63
Rot. Bonds11

About [(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate

[(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate (PubChem CID 98534051) has the molecular formula C9H20O12S3 and a molecular weight of 416.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate
PubChem CID98534051
Molecular FormulaC9H20O12S3
Molecular Weight416.45 g/mol
Exact Mass416.01
IUPAC Name[(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)[C@H](O)[C@H](OS(C)(=O)=O)[C@H](O)COS(C)(=O)=O
InChIInChI=1S/C9H20O12S3/c1-22(13,14)19-4-6(10)8(12)9(21-24(3,17)18)7(11)5-20-23(2,15)16/h6-12H,4-5H2,1-3H3/t6-,7-,8+,9-/m1/s1
InChIKeyMFOPJKLJJZBKRD-LURQLKTLSA-N
XLogP-3.63
TPSA190.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 5-3.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate with MolForge

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Related Compounds

[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
CID 97038452
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate
CID 118024182
[(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate
CID 140990672
[(2R,3R,4R,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
CID 98505818
[(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
CID 98505816
[(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride
CID 159205538
[(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate
CID 14283013
(2-amino-3-hydroxy-3-methylsulfonyloxypropyl) methanesulfonate
CID 21337472
[(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate
CID 59891040
[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
CID 71337924
(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
CID 146158842
1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate
CID 85293095

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate?
The IUPAC name of [(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate (CID 98534051) is [(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate.
What is the SMILES notation for [(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate?
The canonical SMILES for [(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate is CS(=O)(=O)OC[C@@H](O)[C@H](O)[C@H](OS(C)(=O)=O)[C@H](O)COS(C)(=O)=O.
What is the InChIKey of [(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate?
The InChIKey is MFOPJKLJJZBKRD-LURQLKTLSA-N. The full InChI is InChI=1S/C9H20O12S3/c1-22(13,14)19-4-6(10)8(12)9(21-24(3,17)18)7(11)5-20-23(2,15)16/h6-12H,4-5H2,1-3H3/t6-,7-,8+,9-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate?
[(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate has a molecular weight of 416.45 g/mol, XLogP of -3.63, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate is sourced from PubChem (CID 98534051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).