(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate

C7H14O8S — CID 146158842

IUPAC(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC(C(O)C=O)C(O)C(O)CO
InChIInChI=1S/C7H14O8S/c1-16(13,14)15-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3
InChIKeyHAMUIQUZTRRLDV-UHFFFAOYSA-N
MW258.25 g/mol
LogP-3.39
Rot. Bonds7

About (2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate

(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate (PubChem CID 146158842) has the molecular formula C7H14O8S and a molecular weight of 258.25 g/mol. Its IUPAC name is (2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate.

Molecular Properties

Compound Name(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
PubChem CID146158842
Molecular FormulaC7H14O8S
Molecular Weight258.25 g/mol
Exact Mass258.04
IUPAC Name(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC(C(O)C=O)C(O)C(O)CO
InChIInChI=1S/C7H14O8S/c1-16(13,14)15-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3
InChIKeyHAMUIQUZTRRLDV-UHFFFAOYSA-N
XLogP-3.39
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-3.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal
CID 135149067
[(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
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2-methylpropan-2-yl)oxy]hexanal
CID 118394063
[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate
CID 22826301
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143

Frequently Asked Questions

What is the IUPAC name of (2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate?
The IUPAC name of (2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate (CID 146158842) is (2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate.
What is the SMILES notation for (2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate?
The canonical SMILES for (2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate is CS(=O)(=O)OC(C(O)C=O)C(O)C(O)CO.
What is the InChIKey of (2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate?
The InChIKey is HAMUIQUZTRRLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O8S/c1-16(13,14)15-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3.
What are the key properties of (2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate?
(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate has a molecular weight of 258.25 g/mol, XLogP of -3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate is sourced from PubChem (CID 146158842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).