methyl hydrogen sulfate;prop-2-enyl hydrogen sulfate

C4H10O8S2 — CID 87228390

IUPACmethyl hydrogen sulfate;prop-2-enyl hydrogen sulfate
SMILESC=CCOS(=O)(=O)O.COS(=O)(=O)O
InChIInChI=1S/C3H6O4S.CH4O4S/c1-2-3-7-8(4,5)6;1-5-6(2,3)4/h2H,1,3H2,(H,4,5,6);1H3,(H,2,3,4)
InChIKeyRZPXBQVVDZMOBH-UHFFFAOYSA-N
MW250.25 g/mol
LogP-0.57
Rot. Bonds4

About methyl hydrogen sulfate;prop-2-enyl hydrogen sulfate

methyl hydrogen sulfate;prop-2-enyl hydrogen sulfate (PubChem CID 87228390) has the molecular formula C4H10O8S2 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl hydrogen sulfate;prop-2-enyl hydrogen sulfate.

Molecular Properties

Compound Namemethyl hydrogen sulfate;prop-2-enyl hydrogen sulfate
PubChem CID87228390
Molecular FormulaC4H10O8S2
Molecular Weight250.25 g/mol
Exact Mass249.98
IUPAC Namemethyl hydrogen sulfate;prop-2-enyl hydrogen sulfate
SMILESC=CCOS(=O)(=O)O.COS(=O)(=O)O
InChIInChI=1S/C3H6O4S.CH4O4S/c1-2-3-7-8(4,5)6;1-5-6(2,3)4/h2H,1,3H2,(H,4,5,6);1H3,(H,2,3,4)
InChIKeyRZPXBQVVDZMOBH-UHFFFAOYSA-N
XLogP-0.57
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;prop-2-enyl hydrogen sulfate?
The IUPAC name of methyl hydrogen sulfate;prop-2-enyl hydrogen sulfate (CID 87228390) is methyl hydrogen sulfate;prop-2-enyl hydrogen sulfate.
What is the SMILES notation for methyl hydrogen sulfate;prop-2-enyl hydrogen sulfate?
The canonical SMILES for methyl hydrogen sulfate;prop-2-enyl hydrogen sulfate is C=CCOS(=O)(=O)O.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;prop-2-enyl hydrogen sulfate?
The InChIKey is RZPXBQVVDZMOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4S.CH4O4S/c1-2-3-7-8(4,5)6;1-5-6(2,3)4/h2H,1,3H2,(H,4,5,6);1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;prop-2-enyl hydrogen sulfate?
methyl hydrogen sulfate;prop-2-enyl hydrogen sulfate has a molecular weight of 250.25 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;prop-2-enyl hydrogen sulfate is sourced from PubChem (CID 87228390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).