[(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate

C6H12O5S — CID 14283013

IUPAC[(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate
SMILESC=C[C@@H](O)[C@@H](O)COS(C)(=O)=O
InChIInChI=1S/C6H12O5S/c1-3-5(7)6(8)4-11-12(2,9)10/h3,5-8H,1,4H2,2H3/t5-,6+/m1/s1
InChIKeyXSPPAYUMBNOBPX-RITPCOANSA-N
MW196.22 g/mol
LogP-1.13
Rot. Bonds5

About [(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate

[(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate (PubChem CID 14283013) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is [(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate
PubChem CID14283013
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name[(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate
SMILESC=C[C@@H](O)[C@@H](O)COS(C)(=O)=O
InChIInChI=1S/C6H12O5S/c1-3-5(7)6(8)4-11-12(2,9)10/h3,5-8H,1,4H2,2H3/t5-,6+/m1/s1
InChIKeyXSPPAYUMBNOBPX-RITPCOANSA-N
XLogP-1.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate
CID 118024182
[(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride
CID 159205538
2-prop-2-enylpent-4-enyl methanesulfonate
CID 11117171
[(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate
CID 98534051
(3-fluoro-2-hydroxypropyl) methanesulfonate
CID 130127423
[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
CID 71337924
2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid
CID 87961771
(2S,3S)-pent-4-ene-1,2,3-triol
CID 641010
[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
CID 135122818
2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate
CID 46187026
[(2S)-3-cyano-2-hydroxypropyl] methanesulfonate
CID 15037028

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate?
The IUPAC name of [(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate (CID 14283013) is [(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate.
What is the SMILES notation for [(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate?
The canonical SMILES for [(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate is C=C[C@@H](O)[C@@H](O)COS(C)(=O)=O.
What is the InChIKey of [(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate?
The InChIKey is XSPPAYUMBNOBPX-RITPCOANSA-N. The full InChI is InChI=1S/C6H12O5S/c1-3-5(7)6(8)4-11-12(2,9)10/h3,5-8H,1,4H2,2H3/t5-,6+/m1/s1.
What are the key properties of [(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate?
[(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate has a molecular weight of 196.22 g/mol, XLogP of -1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate is sourced from PubChem (CID 14283013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).