5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride

C12H11BrClNO3S — CID 82910176

IUPAC5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride
SMILESN#CCC1(COc2ccc(Br)cc2S(=O)(=O)Cl)CC1
InChIInChI=1S/C12H11BrClNO3S/c13-9-1-2-10(11(7-9)19(14,16)17)18-8-12(3-4-12)5-6-15/h1-2,7H,3-5,8H2
InChIKeyVIWRZMYHNWCCCV-UHFFFAOYSA-N
MW364.65 g/mol
LogP3.45
Rot. Bonds5

About 5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride

5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride (PubChem CID 82910176) has the molecular formula C12H11BrClNO3S and a molecular weight of 364.65 g/mol. Its IUPAC name is 5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride
PubChem CID82910176
Molecular FormulaC12H11BrClNO3S
Molecular Weight364.65 g/mol
Exact Mass362.93
IUPAC Name5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride
SMILESN#CCC1(COc2ccc(Br)cc2S(=O)(=O)Cl)CC1
InChIInChI=1S/C12H11BrClNO3S/c13-9-1-2-10(11(7-9)19(14,16)17)18-8-12(3-4-12)5-6-15/h1-2,7H,3-5,8H2
InChIKeyVIWRZMYHNWCCCV-UHFFFAOYSA-N
XLogP3.45
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.65
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627
4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide
CID 82921206
5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride
CID 82910903
4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-propan-2-ylbenzenesulfonamide
CID 82912697
2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495309
2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile
CID 107691307
2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 65496732
2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65496923
2-[1-[(2,3-dichlorophenoxy)methyl]cyclopropyl]acetonitrile
CID 65493035
[1-[(5-bromo-2-methylphenoxy)methyl]cyclopentyl]methanesulfonyl chloride
CID 107286836
5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride
CID 82910911
5-bromo-2-(4-bromophenoxy)benzenesulfonyl chloride
CID 86023753

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride (CID 82910176) is 5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride is N#CCC1(COc2ccc(Br)cc2S(=O)(=O)Cl)CC1.
What is the InChIKey of 5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride?
The InChIKey is VIWRZMYHNWCCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO3S/c13-9-1-2-10(11(7-9)19(14,16)17)18-8-12(3-4-12)5-6-15/h1-2,7H,3-5,8H2.
What are the key properties of 5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride?
5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride has a molecular weight of 364.65 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82910176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).