3-prop-2-enoyloxypropane-1-sulfinic acid

C6H10O4S — CID 22076177

IUPAC3-prop-2-enoyloxypropane-1-sulfinic acid
SMILESC=CC(=O)OCCCS(=O)O
InChIInChI=1S/C6H10O4S/c1-2-6(7)10-4-3-5-11(8)9/h2H,1,3-5H2,(H,8,9)
InChIKeyVNOJHEXTCOPPSS-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.33
Rot. Bonds5

About 3-prop-2-enoyloxypropane-1-sulfinic acid

3-prop-2-enoyloxypropane-1-sulfinic acid (PubChem CID 22076177) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 3-prop-2-enoyloxypropane-1-sulfinic acid.

Molecular Properties

Compound Name3-prop-2-enoyloxypropane-1-sulfinic acid
PubChem CID22076177
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name3-prop-2-enoyloxypropane-1-sulfinic acid
SMILESC=CC(=O)OCCCS(=O)O
InChIInChI=1S/C6H10O4S/c1-2-6(7)10-4-3-5-11(8)9/h2H,1,3-5H2,(H,8,9)
InChIKeyVNOJHEXTCOPPSS-UHFFFAOYSA-N
XLogP0.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
3-carbamoyloxypropyl prop-2-enoate
CID 58831010
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925
3-phosphanylpropyl prop-2-enoate
CID 151934369
12-hydroxydodecyl prop-2-enoate
CID 19859974
4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 134465338
10-hydroxydecyl prop-2-enoate
CID 14715958
3-[tris(3-prop-2-enoyloxypropyl)silyl]propyl prop-2-enoate
CID 140784915
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoyloxypropane-1-sulfinic acid?
The IUPAC name of 3-prop-2-enoyloxypropane-1-sulfinic acid (CID 22076177) is 3-prop-2-enoyloxypropane-1-sulfinic acid.
What is the SMILES notation for 3-prop-2-enoyloxypropane-1-sulfinic acid?
The canonical SMILES for 3-prop-2-enoyloxypropane-1-sulfinic acid is C=CC(=O)OCCCS(=O)O.
What is the InChIKey of 3-prop-2-enoyloxypropane-1-sulfinic acid?
The InChIKey is VNOJHEXTCOPPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-2-6(7)10-4-3-5-11(8)9/h2H,1,3-5H2,(H,8,9).
What are the key properties of 3-prop-2-enoyloxypropane-1-sulfinic acid?
3-prop-2-enoyloxypropane-1-sulfinic acid has a molecular weight of 178.21 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyloxypropane-1-sulfinic acid is sourced from PubChem (CID 22076177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).