methyl 2-iodo-6-isocyanatosulfonylbenzoate

C9H6INO5S — CID 19376832

IUPACmethyl 2-iodo-6-isocyanatosulfonylbenzoate
SMILESCOC(=O)c1c(I)cccc1S(=O)(=O)N=C=O
InChIInChI=1S/C9H6INO5S/c1-16-9(13)8-6(10)3-2-4-7(8)17(14,15)11-5-12/h2-4H,1H3
InChIKeyFVOODFCAZFJRKA-UHFFFAOYSA-N
MW367.12 g/mol
LogP1.10
Rot. Bonds3

About methyl 2-iodo-6-isocyanatosulfonylbenzoate

methyl 2-iodo-6-isocyanatosulfonylbenzoate (PubChem CID 19376832) has the molecular formula C9H6INO5S and a molecular weight of 367.12 g/mol. Its IUPAC name is methyl 2-iodo-6-isocyanatosulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-iodo-6-isocyanatosulfonylbenzoate
PubChem CID19376832
Molecular FormulaC9H6INO5S
Molecular Weight367.12 g/mol
Exact Mass366.90
IUPAC Namemethyl 2-iodo-6-isocyanatosulfonylbenzoate
SMILESCOC(=O)c1c(I)cccc1S(=O)(=O)N=C=O
InChIInChI=1S/C9H6INO5S/c1-16-9(13)8-6(10)3-2-4-7(8)17(14,15)11-5-12/h2-4H,1H3
InChIKeyFVOODFCAZFJRKA-UHFFFAOYSA-N
XLogP1.10
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.12
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-iodo-6-methoxybenzoate
CID 91882308
dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate
CID 12802659
methyl 2-isocyanatosulfonyl-3-methoxybenzoate
CID 18434596
methyl 2-formyl-6-iodobenzoate
CID 133057858
ethane;2-methyl-N-(oxomethylidene)benzenesulfonamide;molecular iodine
CID 157245911
methyl 2-methyl-6-methylsulfonylbenzoate
CID 174534028
methyl 2-isocyanatosulfonyloxy-3-methoxybenzoate
CID 14722020
magnesium;2,3-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 175550804
2-bromo-3-(3-bromophenyl)-N-(oxomethylidene)benzenesulfonamide
CID 57105282
N-(oxomethylidene)-2-(1,1,2-trifluoropropoxy)benzenesulfonamide
CID 71327878
methyl 3-cyano-2-hydroxy-6-iodobenzoate
CID 130893263
dimethyl anthracene-9,10-dicarboxylate
CID 139057809

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-6-isocyanatosulfonylbenzoate?
The IUPAC name of methyl 2-iodo-6-isocyanatosulfonylbenzoate (CID 19376832) is methyl 2-iodo-6-isocyanatosulfonylbenzoate.
What is the SMILES notation for methyl 2-iodo-6-isocyanatosulfonylbenzoate?
The canonical SMILES for methyl 2-iodo-6-isocyanatosulfonylbenzoate is COC(=O)c1c(I)cccc1S(=O)(=O)N=C=O.
What is the InChIKey of methyl 2-iodo-6-isocyanatosulfonylbenzoate?
The InChIKey is FVOODFCAZFJRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO5S/c1-16-9(13)8-6(10)3-2-4-7(8)17(14,15)11-5-12/h2-4H,1H3.
What are the key properties of methyl 2-iodo-6-isocyanatosulfonylbenzoate?
methyl 2-iodo-6-isocyanatosulfonylbenzoate has a molecular weight of 367.12 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-6-isocyanatosulfonylbenzoate is sourced from PubChem (CID 19376832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).