5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride

C14H9BrClNO3S — CID 82910903

IUPAC5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride
SMILESN#Cc1cccc(COc2ccc(Br)cc2S(=O)(=O)Cl)c1
InChIInChI=1S/C14H9BrClNO3S/c15-12-4-5-13(14(7-12)21(16,18)19)20-9-11-3-1-2-10(6-11)8-17/h1-7H,9H2
InChIKeyPDUPGWDOYMTSHN-UHFFFAOYSA-N
MW386.65 g/mol
LogP3.83
Rot. Bonds4

About 5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride

5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride (PubChem CID 82910903) has the molecular formula C14H9BrClNO3S and a molecular weight of 386.65 g/mol. Its IUPAC name is 5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride
PubChem CID82910903
Molecular FormulaC14H9BrClNO3S
Molecular Weight386.65 g/mol
Exact Mass384.92
IUPAC Name5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride
SMILESN#Cc1cccc(COc2ccc(Br)cc2S(=O)(=O)Cl)c1
InChIInChI=1S/C14H9BrClNO3S/c15-12-4-5-13(14(7-12)21(16,18)19)20-9-11-3-1-2-10(6-11)8-17/h1-7H,9H2
InChIKeyPDUPGWDOYMTSHN-UHFFFAOYSA-N
XLogP3.83
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.65
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonamide
CID 82916267
2-[(3-bromophenyl)methoxy]-5-methylbenzenesulfonyl chloride
CID 43111244
3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile
CID 164566411
3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
CID 60882737
2-[(4-cyanophenyl)methoxy]-5-fluorobenzenesulfonyl chloride
CID 82911140
3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
CID 102948224
3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile
CID 60623214
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107691629
3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
5-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzenesulfonyl chloride
CID 82910176
3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile
CID 166973593

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride (CID 82910903) is 5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride is N#Cc1cccc(COc2ccc(Br)cc2S(=O)(=O)Cl)c1.
What is the InChIKey of 5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride?
The InChIKey is PDUPGWDOYMTSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO3S/c15-12-4-5-13(14(7-12)21(16,18)19)20-9-11-3-1-2-10(6-11)8-17/h1-7H,9H2.
What are the key properties of 5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride?
5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride has a molecular weight of 386.65 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82910903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).