4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride

C8H5BrClNO3S — CID 118845593

IUPAC4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride
SMILESCOc1cc(Br)c(C#N)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H5BrClNO3S/c1-14-7-3-6(9)5(4-11)2-8(7)15(10,12)13/h2-3H,1H3
InChIKeyDUHRLVWWUUHGGG-UHFFFAOYSA-N
MW310.56 g/mol
LogP2.26
Rot. Bonds2

About 4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride

4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride (PubChem CID 118845593) has the molecular formula C8H5BrClNO3S and a molecular weight of 310.56 g/mol. Its IUPAC name is 4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride
PubChem CID118845593
Molecular FormulaC8H5BrClNO3S
Molecular Weight310.56 g/mol
Exact Mass308.89
IUPAC Name4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride
SMILESCOc1cc(Br)c(C#N)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H5BrClNO3S/c1-14-7-3-6(9)5(4-11)2-8(7)15(10,12)13/h2-3H,1H3
InChIKeyDUHRLVWWUUHGGG-UHFFFAOYSA-N
XLogP2.26
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.56
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride
CID 118828012
5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride
CID 158801953
4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride
CID 131393794
4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
CID 118811260
4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131629561
5-amino-2-bromo-4-methoxybenzonitrile
CID 131504972
4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118839290
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
4-bromo-2-cyano-5-methylbenzenesulfonyl chloride
CID 118844502
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390
(5-bromo-4-cyano-2-methoxyphenyl) acetate
CID 4173681
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride (CID 118845593) is 4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride is COc1cc(Br)c(C#N)cc1S(=O)(=O)Cl.
What is the InChIKey of 4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride?
The InChIKey is DUHRLVWWUUHGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO3S/c1-14-7-3-6(9)5(4-11)2-8(7)15(10,12)13/h2-3H,1H3.
What are the key properties of 4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride?
4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride has a molecular weight of 310.56 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 118845593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).