[1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate

C21H17ClO6S2 — CID 12002946

IUPAC[1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17ClO6S2/c1-15-7-13-19(14-8-15)30(26,27)28-21(20(23)16-9-11-17(22)12-10-16)29(24,25)18-5-3-2-4-6-18/h2-14,21H,1H3
InChIKeyCDXVOHAZKUQWHD-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.04
Rot. Bonds7

About [1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate

[1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate (PubChem CID 12002946) has the molecular formula C21H17ClO6S2 and a molecular weight of 464.95 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate
PubChem CID12002946
Molecular FormulaC21H17ClO6S2
Molecular Weight464.95 g/mol
Exact Mass464.02
IUPAC Name[1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17ClO6S2/c1-15-7-13-19(14-8-15)30(26,27)28-21(20(23)16-9-11-17(22)12-10-16)29(24,25)18-5-3-2-4-6-18/h2-14,21H,1H3
InChIKeyCDXVOHAZKUQWHD-UHFFFAOYSA-N
XLogP4.04
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-iodoethanone
CID 102574143
2-(benzenesulfonyl)-1-(4-chlorophenyl)propan-1-one
CID 62916858
[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate
CID 102295014
1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
[(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate
CID 5475646
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 126190062
[1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate
CID 135071472
CID 172832432
CID 172832432
1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene
CID 18790965
[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102314979
2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate
CID 101029873

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate (CID 12002946) is [1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate?
The InChIKey is CDXVOHAZKUQWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO6S2/c1-15-7-13-19(14-8-15)30(26,27)28-21(20(23)16-9-11-17(22)12-10-16)29(24,25)18-5-3-2-4-6-18/h2-14,21H,1H3.
What are the key properties of [1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate?
[1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate has a molecular weight of 464.95 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12002946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).