3-phenylpropanoyloxymethanesulfinic acid

C10H12O4S — CID 174593913

IUPAC3-phenylpropanoyloxymethanesulfinic acid
SMILESO=C(CCc1ccccc1)OCS(=O)O
InChIInChI=1S/C10H12O4S/c11-10(14-8-15(12)13)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChIKeyDJVGXKJDNFMAJM-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.34
Rot. Bonds5

About 3-phenylpropanoyloxymethanesulfinic acid

3-phenylpropanoyloxymethanesulfinic acid (PubChem CID 174593913) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-phenylpropanoyloxymethanesulfinic acid.

Molecular Properties

Compound Name3-phenylpropanoyloxymethanesulfinic acid
PubChem CID174593913
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name3-phenylpropanoyloxymethanesulfinic acid
SMILESO=C(CCc1ccccc1)OCS(=O)O
InChIInChI=1S/C10H12O4S/c11-10(14-8-15(12)13)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChIKeyDJVGXKJDNFMAJM-UHFFFAOYSA-N
XLogP1.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;benzyl 3-phenylpropanoate
CID 175136325
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
2-chloroethyl 3-phenylpropanoate
CID 13096483
2-bromoethyl 3-phenylpropanoate
CID 101450584
carbamoyl 3-phenylpropanoate
CID 56614916
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
[4-(3-phenylpropanoyloxy)cyclohexyl] 3-phenylpropanoate
CID 134843861
(2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate
CID 101046799
ethyl 3-phenylpropanoate;propanal
CID 90891703
CID 70464798
CID 70464798
propanoyl 3-phenylpropanoate
CID 19437711

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropanoyloxymethanesulfinic acid?
The IUPAC name of 3-phenylpropanoyloxymethanesulfinic acid (CID 174593913) is 3-phenylpropanoyloxymethanesulfinic acid.
What is the SMILES notation for 3-phenylpropanoyloxymethanesulfinic acid?
The canonical SMILES for 3-phenylpropanoyloxymethanesulfinic acid is O=C(CCc1ccccc1)OCS(=O)O.
What is the InChIKey of 3-phenylpropanoyloxymethanesulfinic acid?
The InChIKey is DJVGXKJDNFMAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c11-10(14-8-15(12)13)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13).
What are the key properties of 3-phenylpropanoyloxymethanesulfinic acid?
3-phenylpropanoyloxymethanesulfinic acid has a molecular weight of 228.27 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropanoyloxymethanesulfinic acid is sourced from PubChem (CID 174593913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).