4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride

C9H8ClNO3S — CID 118822348

IUPAC4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
SMILESCCc1c(C#N)ccc(S(=O)(=O)Cl)c1O
InChIInChI=1S/C9H8ClNO3S/c1-2-7-6(5-11)3-4-8(9(7)12)15(10,13)14/h3-4,12H,2H2,1H3
InChIKeySDNIPDVQLPDFSV-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.75
Rot. Bonds2

About 4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride

4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride (PubChem CID 118822348) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
PubChem CID118822348
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
SMILESCCc1c(C#N)ccc(S(=O)(=O)Cl)c1O
InChIInChI=1S/C9H8ClNO3S/c1-2-7-6(5-11)3-4-8(9(7)12)15(10,13)14/h3-4,12H,2H2,1H3
InChIKeySDNIPDVQLPDFSV-UHFFFAOYSA-N
XLogP1.75
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride?
The IUPAC name of 4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride (CID 118822348) is 4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride is CCc1c(C#N)ccc(S(=O)(=O)Cl)c1O.
What is the InChIKey of 4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride?
The InChIKey is SDNIPDVQLPDFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c1-2-7-6(5-11)3-4-8(9(7)12)15(10,13)14/h3-4,12H,2H2,1H3.
What are the key properties of 4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride?
4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride has a molecular weight of 245.69 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride is sourced from PubChem (CID 118822348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).