prop-1-ene;2-sulfinooxyethyl hydrogen sulfate

C5H12O7S2 — CID 87459012

IUPACprop-1-ene;2-sulfinooxyethyl hydrogen sulfate
SMILESC=CC.O=S(O)OCCOS(=O)(=O)O
InChIInChI=1S/C3H6.C2H6O7S2/c1-3-2;3-10(4)8-1-2-9-11(5,6)7/h3H,1H2,2H3;1-2H2,(H,3,4)(H,5,6,7)
InChIKeyZUJWRZBTMBHYNW-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.15
Rot. Bonds5

About prop-1-ene;2-sulfinooxyethyl hydrogen sulfate

prop-1-ene;2-sulfinooxyethyl hydrogen sulfate (PubChem CID 87459012) has the molecular formula C5H12O7S2 and a molecular weight of 248.28 g/mol. Its IUPAC name is prop-1-ene;2-sulfinooxyethyl hydrogen sulfate.

Molecular Properties

Compound Nameprop-1-ene;2-sulfinooxyethyl hydrogen sulfate
PubChem CID87459012
Molecular FormulaC5H12O7S2
Molecular Weight248.28 g/mol
Exact Mass248.00
IUPAC Nameprop-1-ene;2-sulfinooxyethyl hydrogen sulfate
SMILESC=CC.O=S(O)OCCOS(=O)(=O)O
InChIInChI=1S/C3H6.C2H6O7S2/c1-3-2;3-10(4)8-1-2-9-11(5,6)7/h3H,1H2,2H3;1-2H2,(H,3,4)(H,5,6,7)
InChIKeyZUJWRZBTMBHYNW-UHFFFAOYSA-N
XLogP0.15
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-1-ene;2-sulfinooxyethyl hydrogen sulfate?
The IUPAC name of prop-1-ene;2-sulfinooxyethyl hydrogen sulfate (CID 87459012) is prop-1-ene;2-sulfinooxyethyl hydrogen sulfate.
What is the SMILES notation for prop-1-ene;2-sulfinooxyethyl hydrogen sulfate?
The canonical SMILES for prop-1-ene;2-sulfinooxyethyl hydrogen sulfate is C=CC.O=S(O)OCCOS(=O)(=O)O.
What is the InChIKey of prop-1-ene;2-sulfinooxyethyl hydrogen sulfate?
The InChIKey is ZUJWRZBTMBHYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6.C2H6O7S2/c1-3-2;3-10(4)8-1-2-9-11(5,6)7/h3H,1H2,2H3;1-2H2,(H,3,4)(H,5,6,7).
What are the key properties of prop-1-ene;2-sulfinooxyethyl hydrogen sulfate?
prop-1-ene;2-sulfinooxyethyl hydrogen sulfate has a molecular weight of 248.28 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene;2-sulfinooxyethyl hydrogen sulfate is sourced from PubChem (CID 87459012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).