2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride

C9H7BrClNO2S — CID 131404058

IUPAC2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride
SMILESCCc1cc(C#N)cc(Br)c1S(=O)(=O)Cl
InChIInChI=1S/C9H7BrClNO2S/c1-2-7-3-6(5-12)4-8(10)9(7)15(11,13)14/h3-4H,2H2,1H3
InChIKeyXCJPCMHUODTTQB-UHFFFAOYSA-N
MW308.58 g/mol
LogP2.81
Rot. Bonds2

About 2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride

2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride (PubChem CID 131404058) has the molecular formula C9H7BrClNO2S and a molecular weight of 308.58 g/mol. Its IUPAC name is 2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride
PubChem CID131404058
Molecular FormulaC9H7BrClNO2S
Molecular Weight308.58 g/mol
Exact Mass306.91
IUPAC Name2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride
SMILESCCc1cc(C#N)cc(Br)c1S(=O)(=O)Cl
InChIInChI=1S/C9H7BrClNO2S/c1-2-7-3-6(5-12)4-8(10)9(7)15(11,13)14/h3-4H,2H2,1H3
InChIKeyXCJPCMHUODTTQB-UHFFFAOYSA-N
XLogP2.81
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.58
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-cyano-6-iodobenzenesulfonyl chloride
CID 130663376
5-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 131631570
2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride
CID 131398746
4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride
CID 131437687
methyl 2-bromo-4-cyano-6-ethylbenzoate
CID 131265909
2-cyano-6-ethyl-4-formylbenzenesulfonyl chloride
CID 131610546
3,5-diethyl-4-hydroxybenzonitrile
CID 21017
5-cyano-2-(difluoromethoxy)-3-ethylbenzenesulfonyl chloride
CID 131269960
2-(chloromethyl)-6-cyano-3-ethylbenzenesulfonyl chloride
CID 131604242
3-chloro-5-ethyl-4-fluorobenzonitrile
CID 117279673
4-cyano-2-iodo-6-methylbenzenesulfonyl chloride
CID 118816132
2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride
CID 131604259

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride (CID 131404058) is 2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride is CCc1cc(C#N)cc(Br)c1S(=O)(=O)Cl.
What is the InChIKey of 2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride?
The InChIKey is XCJPCMHUODTTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO2S/c1-2-7-3-6(5-12)4-8(10)9(7)15(11,13)14/h3-4H,2H2,1H3.
What are the key properties of 2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride?
2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride has a molecular weight of 308.58 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride is sourced from PubChem (CID 131404058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).