2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol

C21H18Cl2O5S2 — CID 139696725

IUPAC2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol
SMILESCC(C)c1cc(O)c(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2O5S2/c1-13(2)18-11-19(24)21(30(27,28)17-9-5-15(23)6-10-17)12-20(18)29(25,26)16-7-3-14(22)4-8-16/h3-13,24H,1-2H3
InChIKeyQNGQHACBHYFBQS-UHFFFAOYSA-N
MW485.41 g/mol
LogP5.49
Rot. Bonds5

About 2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol

2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol (PubChem CID 139696725) has the molecular formula C21H18Cl2O5S2 and a molecular weight of 485.41 g/mol. Its IUPAC name is 2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol.

Molecular Properties

Compound Name2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol
PubChem CID139696725
Molecular FormulaC21H18Cl2O5S2
Molecular Weight485.41 g/mol
Exact Mass484.00
IUPAC Name2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol
SMILESCC(C)c1cc(O)c(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2O5S2/c1-13(2)18-11-19(24)21(30(27,28)17-9-5-15(23)6-10-17)12-20(18)29(25,26)16-7-3-14(22)4-8-16/h3-13,24H,1-2H3
InChIKeyQNGQHACBHYFBQS-UHFFFAOYSA-N
XLogP5.49
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-bis[(2,4-dimethylphenyl)sulfonyl]-5-propan-2-ylphenol
CID 139696732
4-(benzenesulfonyl)-2-(4-chlorophenyl)sulfonylphenol
CID 19710946
4-(2-propan-2-ylphenyl)sulfonylphenol
CID 19759097
1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174560883
2-(4-chlorophenyl)sulfonyl-4-[3-(4-chlorophenyl)sulfonyl-4-[2-[2-(4-chlorophenyl)sulfonyl-4-[3-(4-chlorophenyl)sulfonyl-4-hydroxyphenyl]sulfonylphenoxy]ethoxy]phenyl]sulfonylphenol
CID 139819703
4-chloro-3-propan-2-ylbenzenesulfonyl chloride
CID 58268238
2,4-bis[(4-ethylphenyl)sulfonyl]-5-methylphenol
CID 139696741
CID 170847652
CID 170847652
5-(4-fluorophenyl)sulfonyl-2-propan-2-ylbenzenesulfonyl chloride
CID 57430825
4-chloro-N-[(1S)-1-(2-hydroxyphenyl)ethyl]benzenesulfonamide
CID 66978868
4-[4-(4-chlorophenyl)sulfonylphenyl]phenol
CID 10450227
5-(4-chlorophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 877222

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol?
The IUPAC name of 2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol (CID 139696725) is 2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol.
What is the SMILES notation for 2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol?
The canonical SMILES for 2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol is CC(C)c1cc(O)c(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol?
The InChIKey is QNGQHACBHYFBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2O5S2/c1-13(2)18-11-19(24)21(30(27,28)17-9-5-15(23)6-10-17)12-20(18)29(25,26)16-7-3-14(22)4-8-16/h3-13,24H,1-2H3.
What are the key properties of 2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol?
2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol has a molecular weight of 485.41 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(4-chlorophenyl)sulfonyl]-5-propan-2-ylphenol is sourced from PubChem (CID 139696725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).