(2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate

C14H18ClNO6S — CID 54013041

IUPAC(2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate
SMILESCOC1Oc2ccc(OS(=O)(=O)N(Cl)CC(C)=O)cc2C1(C)C
InChIInChI=1S/C14H18ClNO6S/c1-9(17)8-16(15)23(18,19)22-10-5-6-12-11(7-10)14(2,3)13(20-4)21-12/h5-7,13H,8H2,1-4H3
InChIKeyKTSHGUIUMQWPOS-UHFFFAOYSA-N
MW363.82 g/mol
LogP2.00
Rot. Bonds6

About (2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate

(2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate (PubChem CID 54013041) has the molecular formula C14H18ClNO6S and a molecular weight of 363.82 g/mol. Its IUPAC name is (2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate.

Molecular Properties

Compound Name(2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate
PubChem CID54013041
Molecular FormulaC14H18ClNO6S
Molecular Weight363.82 g/mol
Exact Mass363.05
IUPAC Name(2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate
SMILESCOC1Oc2ccc(OS(=O)(=O)N(Cl)CC(C)=O)cc2C1(C)C
InChIInChI=1S/C14H18ClNO6S/c1-9(17)8-16(15)23(18,19)22-10-5-6-12-11(7-10)14(2,3)13(20-4)21-12/h5-7,13H,8H2,1-4H3
InChIKeyKTSHGUIUMQWPOS-UHFFFAOYSA-N
XLogP2.00
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate?
The IUPAC name of (2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate (CID 54013041) is (2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate.
What is the SMILES notation for (2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate?
The canonical SMILES for (2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate is COC1Oc2ccc(OS(=O)(=O)N(Cl)CC(C)=O)cc2C1(C)C.
What is the InChIKey of (2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate?
The InChIKey is KTSHGUIUMQWPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO6S/c1-9(17)8-16(15)23(18,19)22-10-5-6-12-11(7-10)14(2,3)13(20-4)21-12/h5-7,13H,8H2,1-4H3.
What are the key properties of (2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate?
(2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate has a molecular weight of 363.82 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-chloro-N-(2-oxopropyl)sulfamate is sourced from PubChem (CID 54013041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).