(4-benzoylphenyl) 4-chlorobenzenesulfonate

C19H13ClO4S — CID 7314216

IUPAC(4-benzoylphenyl) 4-chlorobenzenesulfonate
SMILESO=C(c1ccccc1)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H13ClO4S/c20-16-8-12-18(13-9-16)25(22,23)24-17-10-6-15(7-11-17)19(21)14-4-2-1-3-5-14/h1-13H
InChIKeyJHWGWFYREQTXAW-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.34
Rot. Bonds5

About (4-benzoylphenyl) 4-chlorobenzenesulfonate

(4-benzoylphenyl) 4-chlorobenzenesulfonate (PubChem CID 7314216) has the molecular formula C19H13ClO4S and a molecular weight of 372.83 g/mol. Its IUPAC name is (4-benzoylphenyl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(4-benzoylphenyl) 4-chlorobenzenesulfonate
PubChem CID7314216
Molecular FormulaC19H13ClO4S
Molecular Weight372.83 g/mol
Exact Mass372.02
IUPAC Name(4-benzoylphenyl) 4-chlorobenzenesulfonate
SMILESO=C(c1ccccc1)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H13ClO4S/c20-16-8-12-18(13-9-16)25(22,23)24-17-10-6-15(7-11-17)19(21)14-4-2-1-3-5-14/h1-13H
InChIKeyJHWGWFYREQTXAW-UHFFFAOYSA-N
XLogP4.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 52567564
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
CID 2799692
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 6262781
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
[2-[4-[4-[2-(4-chlorobenzoyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-chlorophenyl)methanone
CID 22633805
1-[4-(4-chlorophenyl)sulfonyloxyphenyl]-N-phenylmethanimine oxide
CID 124926421
(4-chlorophenyl) 3,4-diaminobenzenesulfonate
CID 23347917
(3-benzoyl-4-chlorophenyl)-(4-chlorophenyl)methanone
CID 18951954
[4-(benzenesulfonyl)phenyl]-phenylmethanone
CID 1040286
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 4-chlorobenzenesulfonate?
The IUPAC name of (4-benzoylphenyl) 4-chlorobenzenesulfonate (CID 7314216) is (4-benzoylphenyl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (4-benzoylphenyl) 4-chlorobenzenesulfonate?
The canonical SMILES for (4-benzoylphenyl) 4-chlorobenzenesulfonate is O=C(c1ccccc1)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-benzoylphenyl) 4-chlorobenzenesulfonate?
The InChIKey is JHWGWFYREQTXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO4S/c20-16-8-12-18(13-9-16)25(22,23)24-17-10-6-15(7-11-17)19(21)14-4-2-1-3-5-14/h1-13H.
What are the key properties of (4-benzoylphenyl) 4-chlorobenzenesulfonate?
(4-benzoylphenyl) 4-chlorobenzenesulfonate has a molecular weight of 372.83 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 7314216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).