(2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate

C15H9BrClNO4S — CID 60538384

IUPAC(2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate
SMILESCC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H9BrClNO4S/c1-9(19)13-6-11(16)3-5-15(13)22-23(20,21)12-4-2-10(8-18)14(17)7-12/h2-7H,1H3
InChIKeyAHIRFWNXPGAXJD-UHFFFAOYSA-N
MW414.66 g/mol
LogP3.94
Rot. Bonds4

About (2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate

(2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate (PubChem CID 60538384) has the molecular formula C15H9BrClNO4S and a molecular weight of 414.66 g/mol. Its IUPAC name is (2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate.

Molecular Properties

Compound Name(2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate
PubChem CID60538384
Molecular FormulaC15H9BrClNO4S
Molecular Weight414.66 g/mol
Exact Mass412.91
IUPAC Name(2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate
SMILESCC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H9BrClNO4S/c1-9(19)13-6-11(16)3-5-15(13)22-23(20,21)12-4-2-10(8-18)14(17)7-12/h2-7H,1H3
InChIKeyAHIRFWNXPGAXJD-UHFFFAOYSA-N
XLogP3.94
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.66
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
CID 3827839
(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538361
(2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate
CID 26949364
(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate
CID 32674080
(2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate
CID 26949362
(2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26949328
(2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate
CID 26531645
(2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60540747
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
4-acetyl-2-chloro-5-methoxybenzonitrile
CID 171002547
4-acetyl-5-bromo-2-chlorobenzonitrile
CID 171001485
1-[5-bromo-2-(2-chloro-5-methylphenoxy)phenyl]ethanone
CID 82971994

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate?
The IUPAC name of (2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate (CID 60538384) is (2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate.
What is the SMILES notation for (2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate?
The canonical SMILES for (2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate is CC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of (2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate?
The InChIKey is AHIRFWNXPGAXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClNO4S/c1-9(19)13-6-11(16)3-5-15(13)22-23(20,21)12-4-2-10(8-18)14(17)7-12/h2-7H,1H3.
What are the key properties of (2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate?
(2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate has a molecular weight of 414.66 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate is sourced from PubChem (CID 60538384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).