bis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate

C3H10O12S2 — CID 174819449

IUPACbis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate
SMILESO=S(=O)(O)OC(O)O.O=S(=O)(OCO)OCO
InChIInChI=1S/C2H6O6S.CH4O6S/c3-1-7-9(5,6)8-2-4;2-1(3)7-8(4,5)6/h3-4H,1-2H2;1-3H,(H,4,5,6)
InChIKeyZAUYANXMCOXGFI-UHFFFAOYSA-N
MW302.24 g/mol
LogP-3.76
Rot. Bonds6

About bis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate

bis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate (PubChem CID 174819449) has the molecular formula C3H10O12S2 and a molecular weight of 302.24 g/mol. Its IUPAC name is bis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate.

Molecular Properties

Compound Namebis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate
PubChem CID174819449
Molecular FormulaC3H10O12S2
Molecular Weight302.24 g/mol
Exact Mass301.96
IUPAC Namebis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate
SMILESO=S(=O)(O)OC(O)O.O=S(=O)(OCO)OCO
InChIInChI=1S/C2H6O6S.CH4O6S/c3-1-7-9(5,6)8-2-4;2-1(3)7-8(4,5)6/h3-4H,1-2H2;1-3H,(H,4,5,6)
InChIKeyZAUYANXMCOXGFI-UHFFFAOYSA-N
XLogP-3.76
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.24
LogP ≤ 5-3.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(hydroxymethyl) sulfate
CID 142405843
1,2,2-trisulfooxyethyl hydrogen sulfate
CID 118687560
hydroxymethyl hydrogen sulfate;phosphane;urea
CID 161314681
[hydroxy(methoxy)methyl] hydrogen sulfate
CID 88715714
azane;1,4-dihydroxypentan-3-yl hydrogen sulfate
CID 174144532
bis(2-hydroxypropyl) sulfate
CID 175252820
[(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate
CID 142645299
[(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate
CID 162928579
[(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87521956
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87142592
sodium;dihydroxymethyl ethanesulfonate;hydride
CID 174433605
(2-chloro-2-hydroxyethyl) hydrogen sulfate
CID 174412546

Frequently Asked Questions

What is the IUPAC name of bis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate?
The IUPAC name of bis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate (CID 174819449) is bis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate.
What is the SMILES notation for bis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate?
The canonical SMILES for bis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate is O=S(=O)(O)OC(O)O.O=S(=O)(OCO)OCO.
What is the InChIKey of bis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate?
The InChIKey is ZAUYANXMCOXGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O6S.CH4O6S/c3-1-7-9(5,6)8-2-4;2-1(3)7-8(4,5)6/h3-4H,1-2H2;1-3H,(H,4,5,6).
What are the key properties of bis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate?
bis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate has a molecular weight of 302.24 g/mol, XLogP of -3.76, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate is sourced from PubChem (CID 174819449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).