sodium;hydride;1-hydroxyethyl methanesulfonate

C3H9NaO4S — CID 175023295

IUPACsodium;hydride;1-hydroxyethyl methanesulfonate
SMILESCC(O)OS(C)(=O)=O.[H-].[Na+]
InChIInChI=1S/C3H8O4S.Na.H/c1-3(4)7-8(2,5)6;;/h3-4H,1-2H3;;/q;+1;-1
InChIKeyMPQHXVWCRCJGFW-UHFFFAOYSA-N
MW164.16 g/mol
LogP-3.58
Rot. Bonds2

About sodium;hydride;1-hydroxyethyl methanesulfonate

sodium;hydride;1-hydroxyethyl methanesulfonate (PubChem CID 175023295) has the molecular formula C3H9NaO4S and a molecular weight of 164.16 g/mol. Its IUPAC name is sodium;hydride;1-hydroxyethyl methanesulfonate.

Molecular Properties

Compound Namesodium;hydride;1-hydroxyethyl methanesulfonate
PubChem CID175023295
Molecular FormulaC3H9NaO4S
Molecular Weight164.16 g/mol
Exact Mass164.01
IUPAC Namesodium;hydride;1-hydroxyethyl methanesulfonate
SMILESCC(O)OS(C)(=O)=O.[H-].[Na+]
InChIInChI=1S/C3H8O4S.Na.H/c1-3(4)7-8(2,5)6;;/h3-4H,1-2H3;;/q;+1;-1
InChIKeyMPQHXVWCRCJGFW-UHFFFAOYSA-N
XLogP-3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-3.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-fluoroethyl methanesulfonate
CID 21114842
[(1S,2S)-2-hydroxy-1-methylsulfonyloxypropyl]phosphonic acid
CID 18639918
[(2R,3R,4R,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
CID 98505818
methyl 2-methylsulfonyloxypropanoate
CID 11480830
[(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
CID 98505816
sodium;hydride;1-hydroxyethanesulfonic acid;hydrochloride
CID 173117052
but-3-yn-2-yl methanesulfonate
CID 5461178
[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate
CID 134886096
3-methylpentan-2-yl methanesulfonate
CID 89448678
sodium;dihydroxymethyl ethanesulfonate;hydride
CID 174433605
lithium [(2S)-but-3-yn-2-yl] methanesulfonate
CID 177397190
[(2R)-but-3-yn-2-yl] methanesulfonate
CID 11105518

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1-hydroxyethyl methanesulfonate?
The IUPAC name of sodium;hydride;1-hydroxyethyl methanesulfonate (CID 175023295) is sodium;hydride;1-hydroxyethyl methanesulfonate.
What is the SMILES notation for sodium;hydride;1-hydroxyethyl methanesulfonate?
The canonical SMILES for sodium;hydride;1-hydroxyethyl methanesulfonate is CC(O)OS(C)(=O)=O.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-hydroxyethyl methanesulfonate?
The InChIKey is MPQHXVWCRCJGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O4S.Na.H/c1-3(4)7-8(2,5)6;;/h3-4H,1-2H3;;/q;+1;-1.
What are the key properties of sodium;hydride;1-hydroxyethyl methanesulfonate?
sodium;hydride;1-hydroxyethyl methanesulfonate has a molecular weight of 164.16 g/mol, XLogP of -3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-hydroxyethyl methanesulfonate is sourced from PubChem (CID 175023295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).