5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride

C8H8Cl2O3S — CID 84804872

IUPAC5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)Cl)c1O
InChIInChI=1S/C8H8Cl2O3S/c1-4-3-6(9)5(2)8(7(4)11)14(10,12)13/h3,11H,1-2H3
InChIKeyKRUSXWGHKDHGND-UHFFFAOYSA-N
MW255.12 g/mol
LogP2.59
Rot. Bonds1

About 5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride

5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride (PubChem CID 84804872) has the molecular formula C8H8Cl2O3S and a molecular weight of 255.12 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride
PubChem CID84804872
Molecular FormulaC8H8Cl2O3S
Molecular Weight255.12 g/mol
Exact Mass253.96
IUPAC Name5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)Cl)c1O
InChIInChI=1S/C8H8Cl2O3S/c1-4-3-6(9)5(2)8(7(4)11)14(10,12)13/h3,11H,1-2H3
InChIKeyKRUSXWGHKDHGND-UHFFFAOYSA-N
XLogP2.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride?
The IUPAC name of 5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride (CID 84804872) is 5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride is Cc1cc(Cl)c(C)c(S(=O)(=O)Cl)c1O.
What is the InChIKey of 5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride?
The InChIKey is KRUSXWGHKDHGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O3S/c1-4-3-6(9)5(2)8(7(4)11)14(10,12)13/h3,11H,1-2H3.
What are the key properties of 5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride?
5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride has a molecular weight of 255.12 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 84804872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).