1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid

C9H10I2O3S — CID 66789068

IUPAC1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid
SMILESCOc1ccc(CC(I)(I)S(=O)O)cc1
InChIInChI=1S/C9H10I2O3S/c1-14-8-4-2-7(3-5-8)6-9(10,11)15(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKeyZIGVSYZIZYYRIX-UHFFFAOYSA-N
MW452.05 g/mol
LogP2.98
Rot. Bonds4

About 1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid

1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid (PubChem CID 66789068) has the molecular formula C9H10I2O3S and a molecular weight of 452.05 g/mol. Its IUPAC name is 1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid.

Molecular Properties

Compound Name1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid
PubChem CID66789068
Molecular FormulaC9H10I2O3S
Molecular Weight452.05 g/mol
Exact Mass451.84
IUPAC Name1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid
SMILESCOc1ccc(CC(I)(I)S(=O)O)cc1
InChIInChI=1S/C9H10I2O3S/c1-14-8-4-2-7(3-5-8)6-9(10,11)15(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKeyZIGVSYZIZYYRIX-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.05
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
3-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 67840542
1-[1,3-bis(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]propan-2-yl]-4-methoxybenzene
CID 71248389
[1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate
CID 130404412
2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
CID 58403888
(2R)-2-hydroxy-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 67330624
2,2-difluoro-3-(4-methoxyphenyl)propanal
CID 54572596
[4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite
CID 70007754
2-amino-3-(4-methoxyphenyl)-2-methylpropan-1-ol
CID 22961263
(4-methoxyphenyl)methanol
CID 7738
1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid
CID 174954701

Frequently Asked Questions

What is the IUPAC name of 1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid?
The IUPAC name of 1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid (CID 66789068) is 1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid.
What is the SMILES notation for 1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid?
The canonical SMILES for 1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid is COc1ccc(CC(I)(I)S(=O)O)cc1.
What is the InChIKey of 1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid?
The InChIKey is ZIGVSYZIZYYRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10I2O3S/c1-14-8-4-2-7(3-5-8)6-9(10,11)15(12)13/h2-5H,6H2,1H3,(H,12,13).
What are the key properties of 1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid?
1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid has a molecular weight of 452.05 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid is sourced from PubChem (CID 66789068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).