methyl 2-isocyanatosulfonyloxy-3-methoxybenzoate

C10H9NO7S — CID 14722020

IUPACmethyl 2-isocyanatosulfonyloxy-3-methoxybenzoate
SMILESCOC(=O)c1cccc(OC)c1OS(=O)(=O)N=C=O
InChIInChI=1S/C10H9NO7S/c1-16-8-5-3-4-7(10(13)17-2)9(8)18-19(14,15)11-6-12/h3-5H,1-2H3
InChIKeyFPTZQSZTJTXULT-UHFFFAOYSA-N
MW287.25 g/mol
LogP0.44
Rot. Bonds5

About methyl 2-isocyanatosulfonyloxy-3-methoxybenzoate

methyl 2-isocyanatosulfonyloxy-3-methoxybenzoate (PubChem CID 14722020) has the molecular formula C10H9NO7S and a molecular weight of 287.25 g/mol. Its IUPAC name is methyl 2-isocyanatosulfonyloxy-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-isocyanatosulfonyloxy-3-methoxybenzoate
PubChem CID14722020
Molecular FormulaC10H9NO7S
Molecular Weight287.25 g/mol
Exact Mass287.01
IUPAC Namemethyl 2-isocyanatosulfonyloxy-3-methoxybenzoate
SMILESCOC(=O)c1cccc(OC)c1OS(=O)(=O)N=C=O
InChIInChI=1S/C10H9NO7S/c1-16-8-5-3-4-7(10(13)17-2)9(8)18-19(14,15)11-6-12/h3-5H,1-2H3
InChIKeyFPTZQSZTJTXULT-UHFFFAOYSA-N
XLogP0.44
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-isocyanatosulfonyl-3-methoxybenzoate
CID 18434596
methyl 2-ethoxy-3-methoxybenzoate
CID 45094190
2-O-(2,6-dimethoxyphenyl) 1-O-methyl benzene-1,2-dicarboxylate
CID 6424506
methyl 3-methoxy-2-methylbenzoate
CID 12527049
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-cyclopentyloxy-3-methoxybenzoate
CID 117054108
methyl 2-chloro-3-methoxybenzoate
CID 10262208
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 2-(2,6-dimethoxybenzoyl)benzoate
CID 71397959
methyl 3-ethoxy-2-methoxybenzoate
CID 82161720
ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid
CID 175529964
methyl 2-(1-bromoethenyl)-3-methoxybenzoate
CID 101402168

Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyanatosulfonyloxy-3-methoxybenzoate?
The IUPAC name of methyl 2-isocyanatosulfonyloxy-3-methoxybenzoate (CID 14722020) is methyl 2-isocyanatosulfonyloxy-3-methoxybenzoate.
What is the SMILES notation for methyl 2-isocyanatosulfonyloxy-3-methoxybenzoate?
The canonical SMILES for methyl 2-isocyanatosulfonyloxy-3-methoxybenzoate is COC(=O)c1cccc(OC)c1OS(=O)(=O)N=C=O.
What is the InChIKey of methyl 2-isocyanatosulfonyloxy-3-methoxybenzoate?
The InChIKey is FPTZQSZTJTXULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO7S/c1-16-8-5-3-4-7(10(13)17-2)9(8)18-19(14,15)11-6-12/h3-5H,1-2H3.
What are the key properties of methyl 2-isocyanatosulfonyloxy-3-methoxybenzoate?
methyl 2-isocyanatosulfonyloxy-3-methoxybenzoate has a molecular weight of 287.25 g/mol, XLogP of 0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyanatosulfonyloxy-3-methoxybenzoate is sourced from PubChem (CID 14722020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).