2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone

C21H18O4S2 — CID 163366181

IUPAC2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone
SMILESCOc1ccc(SC(C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18O4S2/c1-25-17-12-14-18(15-13-17)26-21(20(22)16-8-4-2-5-9-16)27(23,24)19-10-6-3-7-11-19/h2-15,21H,1H3
InChIKeyIDGOWCMMGLQYJY-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.47
Rot. Bonds7

About 2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone

2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone (PubChem CID 163366181) has the molecular formula C21H18O4S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone
PubChem CID163366181
Molecular FormulaC21H18O4S2
Molecular Weight398.51 g/mol
Exact Mass398.06
IUPAC Name2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone
SMILESCOc1ccc(SC(C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18O4S2/c1-25-17-12-14-18(15-13-17)26-21(20(22)16-8-4-2-5-9-16)27(23,24)19-10-6-3-7-11-19/h2-15,21H,1H3
InChIKeyIDGOWCMMGLQYJY-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone (CID 163366181) is 2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone is COc1ccc(SC(C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone?
The InChIKey is IDGOWCMMGLQYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4S2/c1-25-17-12-14-18(15-13-17)26-21(20(22)16-8-4-2-5-9-16)27(23,24)19-10-6-3-7-11-19/h2-15,21H,1H3.
What are the key properties of 2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone?
2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone has a molecular weight of 398.51 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 163366181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).