5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride

C11H10BrCl2N3O3S — CID 82912108

IUPAC5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride
SMILESCc1nnc(COc2c(Cl)cc(Br)cc2S(=O)(=O)Cl)n1C
InChIInChI=1S/C11H10BrCl2N3O3S/c1-6-15-16-10(17(6)2)5-20-11-8(13)3-7(12)4-9(11)21(14,18)19/h3-4H,5H2,1-2H3
InChIKeySMSZEXNOBGPGDE-UHFFFAOYSA-N
MW415.10 g/mol
LogP3.05
Rot. Bonds4

About 5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride

5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride (PubChem CID 82912108) has the molecular formula C11H10BrCl2N3O3S and a molecular weight of 415.10 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride
PubChem CID82912108
Molecular FormulaC11H10BrCl2N3O3S
Molecular Weight415.10 g/mol
Exact Mass412.90
IUPAC Name5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride
SMILESCc1nnc(COc2c(Cl)cc(Br)cc2S(=O)(=O)Cl)n1C
InChIInChI=1S/C11H10BrCl2N3O3S/c1-6-15-16-10(17(6)2)5-20-11-8(13)3-7(12)4-9(11)21(14,18)19/h3-4H,5H2,1-2H3
InChIKeySMSZEXNOBGPGDE-UHFFFAOYSA-N
XLogP3.05
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.10
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride (CID 82912108) is 5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride is Cc1nnc(COc2c(Cl)cc(Br)cc2S(=O)(=O)Cl)n1C.
What is the InChIKey of 5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride?
The InChIKey is SMSZEXNOBGPGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2N3O3S/c1-6-15-16-10(17(6)2)5-20-11-8(13)3-7(12)4-9(11)21(14,18)19/h3-4H,5H2,1-2H3.
What are the key properties of 5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride?
5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride has a molecular weight of 415.10 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82912108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).