(3-hydroxy-2-methylpropyl) hydrogen sulfate

C4H10O5S — CID 91275224

IUPAC(3-hydroxy-2-methylpropyl) hydrogen sulfate
SMILESCC(CO)COS(=O)(=O)O
InChIInChI=1S/C4H10O5S/c1-4(2-5)3-9-10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)
InChIKeyYQMDVRSXEQCWNS-UHFFFAOYSA-N
MW170.19 g/mol
LogP-0.57
Rot. Bonds4

About (3-hydroxy-2-methylpropyl) hydrogen sulfate

(3-hydroxy-2-methylpropyl) hydrogen sulfate (PubChem CID 91275224) has the molecular formula C4H10O5S and a molecular weight of 170.19 g/mol. Its IUPAC name is (3-hydroxy-2-methylpropyl) hydrogen sulfate.

Molecular Properties

Compound Name(3-hydroxy-2-methylpropyl) hydrogen sulfate
PubChem CID91275224
Molecular FormulaC4H10O5S
Molecular Weight170.19 g/mol
Exact Mass170.02
IUPAC Name(3-hydroxy-2-methylpropyl) hydrogen sulfate
SMILESCC(CO)COS(=O)(=O)O
InChIInChI=1S/C4H10O5S/c1-4(2-5)3-9-10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)
InChIKeyYQMDVRSXEQCWNS-UHFFFAOYSA-N
XLogP-0.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate
CID 155613480
(7-ethyl-2-methyldodecyl) hydrogen sulfate
CID 174384019
1,3-disulfooxybutan-2-yl hydrogen sulfate
CID 118687694
(2-amino-4-methylpentyl) hydrogen sulfate
CID 73425010
2-(ethylamino)propyl hydrogen sulfate
CID 123389087
ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate
CID 173150876
trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate
CID 173180336
(2-chloro-2-hydroxyethyl) hydrogen sulfate
CID 174412546
[2-(4-hydroxy-4-methylpentyl)-6,10-dimethyl-11-sulfooxyundecyl] hydrogen sulfate
CID 163153407
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550
(2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate
CID 122633363
(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid
CID 89117976

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methylpropyl) hydrogen sulfate?
The IUPAC name of (3-hydroxy-2-methylpropyl) hydrogen sulfate (CID 91275224) is (3-hydroxy-2-methylpropyl) hydrogen sulfate.
What is the SMILES notation for (3-hydroxy-2-methylpropyl) hydrogen sulfate?
The canonical SMILES for (3-hydroxy-2-methylpropyl) hydrogen sulfate is CC(CO)COS(=O)(=O)O.
What is the InChIKey of (3-hydroxy-2-methylpropyl) hydrogen sulfate?
The InChIKey is YQMDVRSXEQCWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O5S/c1-4(2-5)3-9-10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8).
What are the key properties of (3-hydroxy-2-methylpropyl) hydrogen sulfate?
(3-hydroxy-2-methylpropyl) hydrogen sulfate has a molecular weight of 170.19 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methylpropyl) hydrogen sulfate is sourced from PubChem (CID 91275224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).