methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate

C10H11IO5S — CID 19598086

IUPACmethyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)cc(I)c1OC
InChIInChI=1S/C10H11IO5S/c1-15-9-7(10(12)16-2)4-6(5-8(9)11)17(3,13)14/h4-5H,1-3H3
InChIKeyIXBKSVVFSAVSDI-UHFFFAOYSA-N
MW370.16 g/mol
LogP1.49
Rot. Bonds3

About methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate

methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate (PubChem CID 19598086) has the molecular formula C10H11IO5S and a molecular weight of 370.16 g/mol. Its IUPAC name is methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate
PubChem CID19598086
Molecular FormulaC10H11IO5S
Molecular Weight370.16 g/mol
Exact Mass369.94
IUPAC Namemethyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)cc(I)c1OC
InChIInChI=1S/C10H11IO5S/c1-15-9-7(10(12)16-2)4-6(5-8(9)11)17(3,13)14/h4-5H,1-3H3
InChIKeyIXBKSVVFSAVSDI-UHFFFAOYSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.16
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate
CID 19598087
methyl 2-iodo-4-methylsulfonylbenzoate
CID 66877977
methyl 3-iodo-2,5-dimethoxybenzoate
CID 134648385
methyl 5-methylsulfonyl-1H-indole-7-carboxylate
CID 58306560
methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate
CID 140981692
methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate
CID 23046767
2,3-dimethoxy-5-methylsulfonylbenzoic acid
CID 13053688
trimethyl 2-methoxy-4-methylbenzene-1,3,5-tricarboxylate
CID 173058524
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate
CID 24782985
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
methyl 3-methylsulfonylbenzoate
CID 6432252

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate?
The IUPAC name of methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate (CID 19598086) is methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate is COC(=O)c1cc(S(C)(=O)=O)cc(I)c1OC.
What is the InChIKey of methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate?
The InChIKey is IXBKSVVFSAVSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO5S/c1-15-9-7(10(12)16-2)4-6(5-8(9)11)17(3,13)14/h4-5H,1-3H3.
What are the key properties of methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate?
methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate has a molecular weight of 370.16 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate is sourced from PubChem (CID 19598086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).