2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride

C40H30ClNO12S3 — CID 129264924

IUPAC2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(O)c(S(=O)(=O)NS(C)(=O)=O)c6)cc5)cc4)c(S(=O)(=O)Cl)c3)cc2)cc1
InChIInChI=1S/C40H30ClNO12S3/c1-25-3-5-26(6-4-25)39(44)27-7-15-31(16-8-27)53-34-20-22-36(38(24-34)56(41,48)49)54-32-17-11-29(12-18-32)40(45)28-9-13-30(14-10-28)52-33-19-21-35(43)37(23-33)57(50,51)42-55(2,46)47/h3-24,42-43H,1-2H3
InChIKeyWFVITADNTJLLER-UHFFFAOYSA-N
MW848.33 g/mol
LogP7.70
Rot. Bonds14

About 2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride

2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride (PubChem CID 129264924) has the molecular formula C40H30ClNO12S3 and a molecular weight of 848.33 g/mol. Its IUPAC name is 2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride
PubChem CID129264924
Molecular FormulaC40H30ClNO12S3
Molecular Weight848.33 g/mol
Exact Mass847.06
IUPAC Name2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(O)c(S(=O)(=O)NS(C)(=O)=O)c6)cc5)cc4)c(S(=O)(=O)Cl)c3)cc2)cc1
InChIInChI=1S/C40H30ClNO12S3/c1-25-3-5-26(6-4-25)39(44)27-7-15-31(16-8-27)53-34-20-22-36(38(24-34)56(41,48)49)54-32-17-11-29(12-18-32)40(45)28-9-13-30(14-10-28)52-33-19-21-35(43)37(23-33)57(50,51)42-55(2,46)47/h3-24,42-43H,1-2H3
InChIKeyWFVITADNTJLLER-UHFFFAOYSA-N
XLogP7.70
TPSA196.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.33
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

methanesulfonyl chloride;[4-(4-methoxy-2-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 90751241
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 22389585
ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90873259
[4-[3-[4-(4-methylbenzoyl)phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90192164
sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate
CID 140825033
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
[4-[4-[4-(4-methylbenzoyl)phenoxy]naphthalen-1-yl]oxyphenyl]-(4-methylphenyl)methanone
CID 59847042
2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 129231611
3-chlorosulfonyl-4-phenoxybenzoic acid
CID 125468626
methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone
CID 90969067
methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone)
CID 158564217
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride?
The IUPAC name of 2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride (CID 129264924) is 2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride.
What is the SMILES notation for 2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride?
The canonical SMILES for 2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride is Cc1ccc(C(=O)c2ccc(Oc3ccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(O)c(S(=O)(=O)NS(C)(=O)=O)c6)cc5)cc4)c(S(=O)(=O)Cl)c3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride?
The InChIKey is WFVITADNTJLLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30ClNO12S3/c1-25-3-5-26(6-4-25)39(44)27-7-15-31(16-8-27)53-34-20-22-36(38(24-34)56(41,48)49)54-32-17-11-29(12-18-32)40(45)28-9-13-30(14-10-28)52-33-19-21-35(43)37(23-33)57(50,51)42-55(2,46)47/h3-24,42-43H,1-2H3.
What are the key properties of 2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride?
2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride has a molecular weight of 848.33 g/mol, XLogP of 7.70, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-hydroxy-3-(methylsulfonylsulfamoyl)phenoxy]benzoyl]phenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonyl chloride is sourced from PubChem (CID 129264924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).