3-chloro-5-(cyanomethyl)benzenesulfonyl chloride

C8H5Cl2NO2S — CID 83272121

IUPAC3-chloro-5-(cyanomethyl)benzenesulfonyl chloride
SMILESN#CCc1cc(Cl)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H5Cl2NO2S/c9-7-3-6(1-2-11)4-8(5-7)14(10,12)13/h3-5H,1H2
InChIKeyDXCAKYGFYMPVDF-UHFFFAOYSA-N
MW250.11 g/mol
LogP2.33
Rot. Bonds2

About 3-chloro-5-(cyanomethyl)benzenesulfonyl chloride

3-chloro-5-(cyanomethyl)benzenesulfonyl chloride (PubChem CID 83272121) has the molecular formula C8H5Cl2NO2S and a molecular weight of 250.11 g/mol. Its IUPAC name is 3-chloro-5-(cyanomethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-5-(cyanomethyl)benzenesulfonyl chloride
PubChem CID83272121
Molecular FormulaC8H5Cl2NO2S
Molecular Weight250.11 g/mol
Exact Mass248.94
IUPAC Name3-chloro-5-(cyanomethyl)benzenesulfonyl chloride
SMILESN#CCc1cc(Cl)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H5Cl2NO2S/c9-7-3-6(1-2-11)4-8(5-7)14(10,12)13/h3-5H,1H2
InChIKeyDXCAKYGFYMPVDF-UHFFFAOYSA-N
XLogP2.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(cyanomethyl)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-5-(cyanomethyl)benzenesulfonyl chloride (CID 83272121) is 3-chloro-5-(cyanomethyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-5-(cyanomethyl)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-5-(cyanomethyl)benzenesulfonyl chloride is N#CCc1cc(Cl)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-chloro-5-(cyanomethyl)benzenesulfonyl chloride?
The InChIKey is DXCAKYGFYMPVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO2S/c9-7-3-6(1-2-11)4-8(5-7)14(10,12)13/h3-5H,1H2.
What are the key properties of 3-chloro-5-(cyanomethyl)benzenesulfonyl chloride?
3-chloro-5-(cyanomethyl)benzenesulfonyl chloride has a molecular weight of 250.11 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(cyanomethyl)benzenesulfonyl chloride is sourced from PubChem (CID 83272121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).