[4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid

C14H15IO4S — CID 174385394

IUPAC[4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid
SMILESCCC1(C)OC(c2ccc(CS(=O)O)cc2)=C(I)C1=O
InChIInChI=1S/C14H15IO4S/c1-3-14(2)13(16)11(15)12(19-14)10-6-4-9(5-7-10)8-20(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeyWMMHWMZGRTXWSS-UHFFFAOYSA-N
MW406.24 g/mol
LogP3.28
Rot. Bonds4

About [4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid

[4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid (PubChem CID 174385394) has the molecular formula C14H15IO4S and a molecular weight of 406.24 g/mol. Its IUPAC name is [4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid
PubChem CID174385394
Molecular FormulaC14H15IO4S
Molecular Weight406.24 g/mol
Exact Mass405.97
IUPAC Name[4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid
SMILESCCC1(C)OC(c2ccc(CS(=O)O)cc2)=C(I)C1=O
InChIInChI=1S/C14H15IO4S/c1-3-14(2)13(16)11(15)12(19-14)10-6-4-9(5-7-10)8-20(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeyWMMHWMZGRTXWSS-UHFFFAOYSA-N
XLogP3.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid?
The IUPAC name of [4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid (CID 174385394) is [4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid.
What is the SMILES notation for [4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid?
The canonical SMILES for [4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid is CCC1(C)OC(c2ccc(CS(=O)O)cc2)=C(I)C1=O.
What is the InChIKey of [4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid?
The InChIKey is WMMHWMZGRTXWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IO4S/c1-3-14(2)13(16)11(15)12(19-14)10-6-4-9(5-7-10)8-20(17)18/h4-7H,3,8H2,1-2H3,(H,17,18).
What are the key properties of [4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid?
[4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid has a molecular weight of 406.24 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethyl-3-iodo-5-methyl-4-oxofuran-2-yl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174385394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).