methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate

C9H8ClIO4S — CID 19598087

IUPACmethyl 2-chloro-3-iodo-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)cc(I)c1Cl
InChIInChI=1S/C9H8ClIO4S/c1-15-9(12)6-3-5(16(2,13)14)4-7(11)8(6)10/h3-4H,1-2H3
InChIKeyXZXRIHGUIOLUSS-UHFFFAOYSA-N
MW374.58 g/mol
LogP2.13
Rot. Bonds2

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

methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate (PubChem CID 19598087) has the molecular formula C9H8ClIO4S and a molecular weight of 374.58 g/mol. Its IUPAC name is methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-iodo-5-methylsulfonylbenzoate
PubChem CID19598087
Molecular FormulaC9H8ClIO4S
Molecular Weight374.58 g/mol
Exact Mass373.89
IUPAC Namemethyl 2-chloro-3-iodo-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)cc(I)c1Cl
InChIInChI=1S/C9H8ClIO4S/c1-15-9(12)6-3-5(16(2,13)14)4-7(11)8(6)10/h3-4H,1-2H3
InChIKeyXZXRIHGUIOLUSS-UHFFFAOYSA-N
XLogP2.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 52.13
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-iodo-4-methylsulfonylbenzoate
CID 66877977
methyl 5-methylsulfonyl-1H-indole-7-carboxylate
CID 58306560
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate
CID 140981692
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate
CID 23046767
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate?
The IUPAC name of methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate (CID 19598087) is methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate is COC(=O)c1cc(S(C)(=O)=O)cc(I)c1Cl.
What is the InChIKey of methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate?
The InChIKey is XZXRIHGUIOLUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClIO4S/c1-15-9(12)6-3-5(16(2,13)14)4-7(11)8(6)10/h3-4H,1-2H3.
What are the key properties of methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate?
methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate has a molecular weight of 374.58 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate is sourced from PubChem (CID 19598087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).