ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate

C12H16INO6S3 — CID 131732709

IUPACethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate
SMILESCCOC(=O)c1cc(I)c(N(S(C)(=O)=O)S(C)(=O)=O)cc1SC
InChIInChI=1S/C12H16INO6S3/c1-5-20-12(15)8-6-9(13)10(7-11(8)21-2)14(22(3,16)17)23(4,18)19/h6-7H,5H2,1-4H3
InChIKeyYWNMVVNPMQNKTD-UHFFFAOYSA-N
MW493.37 g/mol
LogP1.92
Rot. Bonds6

About ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate

ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate (PubChem CID 131732709) has the molecular formula C12H16INO6S3 and a molecular weight of 493.37 g/mol. Its IUPAC name is ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate
PubChem CID131732709
Molecular FormulaC12H16INO6S3
Molecular Weight493.37 g/mol
Exact Mass492.92
IUPAC Nameethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate
SMILESCCOC(=O)c1cc(I)c(N(S(C)(=O)=O)S(C)(=O)=O)cc1SC
InChIInChI=1S/C12H16INO6S3/c1-5-20-12(15)8-6-9(13)10(7-11(8)21-2)14(22(3,16)17)23(4,18)19/h6-7H,5H2,1-4H3
InChIKeyYWNMVVNPMQNKTD-UHFFFAOYSA-N
XLogP1.92
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate
CID 159041739
ethyl 2-hydroxy-4-iodo-5-methylbenzoate
CID 166715745
ethyl 2,4-dimethyl-5-methylsulfanylbenzoate
CID 164892847
sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate
CID 157470138
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
ethyl 3,4-dimethyl-2-methylsulfanylbenzoate
CID 18978007
ethyl 2-amino-5-fluoro-3-iodobenzoate
CID 131313758
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate
CID 560430
ethyl 5-hydroxy-2-iodobenzoate
CID 3629154
ethyl 5-iodo-2-sulfamoylbenzoate
CID 19376834
ethyl 6-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate
CID 133105829

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate?
The IUPAC name of ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate (CID 131732709) is ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate?
The canonical SMILES for ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate is CCOC(=O)c1cc(I)c(N(S(C)(=O)=O)S(C)(=O)=O)cc1SC.
What is the InChIKey of ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate?
The InChIKey is YWNMVVNPMQNKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO6S3/c1-5-20-12(15)8-6-9(13)10(7-11(8)21-2)14(22(3,16)17)23(4,18)19/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate?
ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate has a molecular weight of 493.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate is sourced from PubChem (CID 131732709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).