methyl 2-isocyanatosulfonyl-3-methoxybenzoate

C10H9NO6S — CID 18434596

IUPACmethyl 2-isocyanatosulfonyl-3-methoxybenzoate
SMILESCOC(=O)c1cccc(OC)c1S(=O)(=O)N=C=O
InChIInChI=1S/C10H9NO6S/c1-16-8-5-3-4-7(10(13)17-2)9(8)18(14,15)11-6-12/h3-5H,1-2H3
InChIKeyJRRAKQSZJDNYIP-UHFFFAOYSA-N
MW271.25 g/mol
LogP0.51
Rot. Bonds4

About methyl 2-isocyanatosulfonyl-3-methoxybenzoate

methyl 2-isocyanatosulfonyl-3-methoxybenzoate (PubChem CID 18434596) has the molecular formula C10H9NO6S and a molecular weight of 271.25 g/mol. Its IUPAC name is methyl 2-isocyanatosulfonyl-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-isocyanatosulfonyl-3-methoxybenzoate
PubChem CID18434596
Molecular FormulaC10H9NO6S
Molecular Weight271.25 g/mol
Exact Mass271.02
IUPAC Namemethyl 2-isocyanatosulfonyl-3-methoxybenzoate
SMILESCOC(=O)c1cccc(OC)c1S(=O)(=O)N=C=O
InChIInChI=1S/C10H9NO6S/c1-16-8-5-3-4-7(10(13)17-2)9(8)18(14,15)11-6-12/h3-5H,1-2H3
InChIKeyJRRAKQSZJDNYIP-UHFFFAOYSA-N
XLogP0.51
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyanatosulfonyl-3-methoxybenzoate?
The IUPAC name of methyl 2-isocyanatosulfonyl-3-methoxybenzoate (CID 18434596) is methyl 2-isocyanatosulfonyl-3-methoxybenzoate.
What is the SMILES notation for methyl 2-isocyanatosulfonyl-3-methoxybenzoate?
The canonical SMILES for methyl 2-isocyanatosulfonyl-3-methoxybenzoate is COC(=O)c1cccc(OC)c1S(=O)(=O)N=C=O.
What is the InChIKey of methyl 2-isocyanatosulfonyl-3-methoxybenzoate?
The InChIKey is JRRAKQSZJDNYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6S/c1-16-8-5-3-4-7(10(13)17-2)9(8)18(14,15)11-6-12/h3-5H,1-2H3.
What are the key properties of methyl 2-isocyanatosulfonyl-3-methoxybenzoate?
methyl 2-isocyanatosulfonyl-3-methoxybenzoate has a molecular weight of 271.25 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyanatosulfonyl-3-methoxybenzoate is sourced from PubChem (CID 18434596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).