[5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone

C28H19ClO3S — CID 58477560

IUPAC[5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1CS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C28H19ClO3S/c29-25-16-15-24(27(19-25)28(30)23-9-5-2-6-10-23)20-33(31,32)26-17-13-22(14-18-26)12-11-21-7-3-1-4-8-21/h1-10,13-19H,20H2
InChIKeyJXOTVEXAJJYMQX-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.94
Rot. Bonds5

About [5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone

[5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone (PubChem CID 58477560) has the molecular formula C28H19ClO3S and a molecular weight of 470.98 g/mol. Its IUPAC name is [5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone
PubChem CID58477560
Molecular FormulaC28H19ClO3S
Molecular Weight470.98 g/mol
Exact Mass470.07
IUPAC Name[5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1CS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C28H19ClO3S/c29-25-16-15-24(27(19-25)28(30)23-9-5-2-6-10-23)20-33(31,32)26-17-13-22(14-18-26)12-11-21-7-3-1-4-8-21/h1-10,13-19H,20H2
InChIKeyJXOTVEXAJJYMQX-UHFFFAOYSA-N
XLogP5.94
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-chloro-2-[(4-chlorophenyl)sulfonylmethyl]phenyl]-pyridin-4-ylmethanone
CID 58051611
[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 58119029
4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid
CID 114849298
2-(benzenesulfonyl)-N-(2-benzoyl-4-chlorophenyl)acetamide
CID 4653730
[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone
CID 58051696
2-benzoyl-4-chlorobenzenesulfonyl chloride
CID 2756600
sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate
CID 58782438
2-benzoyl-5-chlorobenzenesulfonyl chloride
CID 154105826
2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone
CID 158200674
(5-chloro-2-isothiocyanatophenyl)-phenylmethanone
CID 5200219
1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one
CID 158315475
2-(2-benzoyl-4-cyanophenyl)acetic acid
CID 91883970

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone (CID 58477560) is [5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1cc(Cl)ccc1CS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of [5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone?
The InChIKey is JXOTVEXAJJYMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClO3S/c29-25-16-15-24(27(19-25)28(30)23-9-5-2-6-10-23)20-33(31,32)26-17-13-22(14-18-26)12-11-21-7-3-1-4-8-21/h1-10,13-19H,20H2.
What are the key properties of [5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone?
[5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone has a molecular weight of 470.98 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[[4-(2-phenylethynyl)phenyl]sulfonylmethyl]phenyl]-phenylmethanone is sourced from PubChem (CID 58477560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).