1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole

C14H11ClFN3O3S — CID 17412703

IUPAC1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole
SMILESCS(=O)(=O)c1ccc2nnn(OCc3ccc(F)cc3Cl)c2c1
InChIInChI=1S/C14H11ClFN3O3S/c1-23(20,21)11-4-5-13-14(7-11)19(18-17-13)22-8-9-2-3-10(16)6-12(9)15/h2-7H,8H2,1H3
InChIKeyDBZMMEVLWMOPLT-UHFFFAOYSA-N
MW355.78 g/mol
LogP2.26
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole

1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole (PubChem CID 17412703) has the molecular formula C14H11ClFN3O3S and a molecular weight of 355.78 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole
PubChem CID17412703
Molecular FormulaC14H11ClFN3O3S
Molecular Weight355.78 g/mol
Exact Mass355.02
IUPAC Name1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole
SMILESCS(=O)(=O)c1ccc2nnn(OCc3ccc(F)cc3Cl)c2c1
InChIInChI=1S/C14H11ClFN3O3S/c1-23(20,21)11-4-5-13-14(7-11)19(18-17-13)22-8-9-2-3-10(16)6-12(9)15/h2-7H,8H2,1H3
InChIKeyDBZMMEVLWMOPLT-UHFFFAOYSA-N
XLogP2.26
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole (CID 17412703) is 1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole is CS(=O)(=O)c1ccc2nnn(OCc3ccc(F)cc3Cl)c2c1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole?
The InChIKey is DBZMMEVLWMOPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O3S/c1-23(20,21)11-4-5-13-14(7-11)19(18-17-13)22-8-9-2-3-10(16)6-12(9)15/h2-7H,8H2,1H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole?
1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole has a molecular weight of 355.78 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole is sourced from PubChem (CID 17412703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).