3,3-dihydroxypropyl methyl sulfate

C4H10O6S — CID 174855888

IUPAC3,3-dihydroxypropyl methyl sulfate
SMILESCOS(=O)(=O)OCCC(O)O
InChIInChI=1S/C4H10O6S/c1-9-11(7,8)10-3-2-4(5)6/h4-6H,2-3H2,1H3
InChIKeyKBNAPHMDEPPMSC-UHFFFAOYSA-N
MW186.18 g/mol
LogP-1.40
Rot. Bonds5

About 3,3-dihydroxypropyl methyl sulfate

3,3-dihydroxypropyl methyl sulfate (PubChem CID 174855888) has the molecular formula C4H10O6S and a molecular weight of 186.18 g/mol. Its IUPAC name is 3,3-dihydroxypropyl methyl sulfate.

Molecular Properties

Compound Name3,3-dihydroxypropyl methyl sulfate
PubChem CID174855888
Molecular FormulaC4H10O6S
Molecular Weight186.18 g/mol
Exact Mass186.02
IUPAC Name3,3-dihydroxypropyl methyl sulfate
SMILESCOS(=O)(=O)OCCC(O)O
InChIInChI=1S/C4H10O6S/c1-9-11(7,8)10-3-2-4(5)6/h4-6H,2-3H2,1H3
InChIKeyKBNAPHMDEPPMSC-UHFFFAOYSA-N
XLogP-1.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azane;2-hydroxyethyl methyl sulfate
CID 87122976
3,3-dihydroxypropyl sulfamate
CID 175214386
2-methoxysulfonyloxyethyl(trimethyl)azanium
CID 57352198
3-hydroxypropyl methyl sulfate
CID 54367099
methyl 2-sulfanylethyl sulfate
CID 58758404
bis(2-hydroxyethyl)-(2-methoxysulfonyloxyethyl)-methylazanium
CID 87410375
diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium
CID 167097388
3-cyanopropyl methyl sulfate
CID 54357579
methyl 3-oxopropyl sulfate
CID 54346494
methyl 4-methoxysulfonyloxybutanoate
CID 154641568
azane;methyl octadecyl sulfate
CID 89401609
methoxy 3-methylbutyl sulfate
CID 175102300

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxypropyl methyl sulfate?
The IUPAC name of 3,3-dihydroxypropyl methyl sulfate (CID 174855888) is 3,3-dihydroxypropyl methyl sulfate.
What is the SMILES notation for 3,3-dihydroxypropyl methyl sulfate?
The canonical SMILES for 3,3-dihydroxypropyl methyl sulfate is COS(=O)(=O)OCCC(O)O.
What is the InChIKey of 3,3-dihydroxypropyl methyl sulfate?
The InChIKey is KBNAPHMDEPPMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O6S/c1-9-11(7,8)10-3-2-4(5)6/h4-6H,2-3H2,1H3.
What are the key properties of 3,3-dihydroxypropyl methyl sulfate?
3,3-dihydroxypropyl methyl sulfate has a molecular weight of 186.18 g/mol, XLogP of -1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxypropyl methyl sulfate is sourced from PubChem (CID 174855888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).