sodium;dihydroxymethyl ethanesulfonate;hydride

C3H9NaO5S — CID 174433605

IUPACsodium;dihydroxymethyl ethanesulfonate;hydride
SMILESCCS(=O)(=O)OC(O)O.[H-].[Na+]
InChIInChI=1S/C3H8O5S.Na.H/c1-2-9(6,7)8-3(4)5;;/h3-5H,2H2,1H3;;/q;+1;-1
InChIKeyHPEHZNJAHOSEGA-UHFFFAOYSA-N
MW180.16 g/mol
LogP-4.26
Rot. Bonds3

About sodium;dihydroxymethyl ethanesulfonate;hydride

sodium;dihydroxymethyl ethanesulfonate;hydride (PubChem CID 174433605) has the molecular formula C3H9NaO5S and a molecular weight of 180.16 g/mol. Its IUPAC name is sodium;dihydroxymethyl ethanesulfonate;hydride.

Molecular Properties

Compound Namesodium;dihydroxymethyl ethanesulfonate;hydride
PubChem CID174433605
Molecular FormulaC3H9NaO5S
Molecular Weight180.16 g/mol
Exact Mass180.01
IUPAC Namesodium;dihydroxymethyl ethanesulfonate;hydride
SMILESCCS(=O)(=O)OC(O)O.[H-].[Na+]
InChIInChI=1S/C3H8O5S.Na.H/c1-2-9(6,7)8-3(4)5;;/h3-5H,2H2,1H3;;/q;+1;-1
InChIKeyHPEHZNJAHOSEGA-UHFFFAOYSA-N
XLogP-4.26
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-4.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

dihydroxymethyl heptane-1-sulfonate
CID 175282358
sodium;hydride;1-hydroxyethyl methanesulfonate
CID 175023295
2-ethylsulfonyloxybutyl ethanesulfonate
CID 87128194
sodium 1-ethylsulfonyloxytridecan-1-olate
CID 175221372
heptan-2-yl ethanesulfonate
CID 89439773
sodium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
CID 174952019
sodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid
CID 175449602
calcium;ethylsulfonyl but-2-enoate;hydride
CID 174803261
[(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate
CID 166571378
octan-2-yl ethanesulfonate
CID 89439714
sodium;ethanethiol;hydride;sulfuric acid
CID 173063169
ethyl 2-hydroxypropane-1-sulfonate
CID 87391609

Frequently Asked Questions

What is the IUPAC name of sodium;dihydroxymethyl ethanesulfonate;hydride?
The IUPAC name of sodium;dihydroxymethyl ethanesulfonate;hydride (CID 174433605) is sodium;dihydroxymethyl ethanesulfonate;hydride.
What is the SMILES notation for sodium;dihydroxymethyl ethanesulfonate;hydride?
The canonical SMILES for sodium;dihydroxymethyl ethanesulfonate;hydride is CCS(=O)(=O)OC(O)O.[H-].[Na+].
What is the InChIKey of sodium;dihydroxymethyl ethanesulfonate;hydride?
The InChIKey is HPEHZNJAHOSEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O5S.Na.H/c1-2-9(6,7)8-3(4)5;;/h3-5H,2H2,1H3;;/q;+1;-1.
What are the key properties of sodium;dihydroxymethyl ethanesulfonate;hydride?
sodium;dihydroxymethyl ethanesulfonate;hydride has a molecular weight of 180.16 g/mol, XLogP of -4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dihydroxymethyl ethanesulfonate;hydride is sourced from PubChem (CID 174433605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).