methyl 2-iodo-4-methylsulfonylbenzoate

C9H9IO4S — CID 66877977

IUPACmethyl 2-iodo-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)cc1I
InChIInChI=1S/C9H9IO4S/c1-14-9(11)7-4-3-6(5-8(7)10)15(2,12)13/h3-5H,1-2H3
InChIKeyPNHIADMIUSSZDA-UHFFFAOYSA-N
MW340.14 g/mol
LogP1.48
Rot. Bonds2

About methyl 2-iodo-4-methylsulfonylbenzoate

methyl 2-iodo-4-methylsulfonylbenzoate (PubChem CID 66877977) has the molecular formula C9H9IO4S and a molecular weight of 340.14 g/mol. Its IUPAC name is methyl 2-iodo-4-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-iodo-4-methylsulfonylbenzoate
PubChem CID66877977
Molecular FormulaC9H9IO4S
Molecular Weight340.14 g/mol
Exact Mass339.93
IUPAC Namemethyl 2-iodo-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)cc1I
InChIInChI=1S/C9H9IO4S/c1-14-9(11)7-4-3-6(5-8(7)10)15(2,12)13/h3-5H,1-2H3
InChIKeyPNHIADMIUSSZDA-UHFFFAOYSA-N
XLogP1.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate
CID 19598086
methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate
CID 19598087
methyl 2-(aminomethyl)-4-methylsulfonylbenzoate
CID 141002020
methyl 5-methylsulfonyl-2-nitrobenzoate
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methyl 5-methylsulfonyl-2-propoxybenzoate
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methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate
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methyl 3-methylsulfonylbenzoate
CID 6432252
methyl 5-methylsulfonyl-1H-indole-7-carboxylate
CID 58306560
methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
CID 152638634
methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168609751
methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-4-methylsulfonylbenzoate?
The IUPAC name of methyl 2-iodo-4-methylsulfonylbenzoate (CID 66877977) is methyl 2-iodo-4-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-iodo-4-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-iodo-4-methylsulfonylbenzoate is COC(=O)c1ccc(S(C)(=O)=O)cc1I.
What is the InChIKey of methyl 2-iodo-4-methylsulfonylbenzoate?
The InChIKey is PNHIADMIUSSZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO4S/c1-14-9(11)7-4-3-6(5-8(7)10)15(2,12)13/h3-5H,1-2H3.
What are the key properties of methyl 2-iodo-4-methylsulfonylbenzoate?
methyl 2-iodo-4-methylsulfonylbenzoate has a molecular weight of 340.14 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-4-methylsulfonylbenzoate is sourced from PubChem (CID 66877977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).