1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one

C21H25ClO4S — CID 160623935

IUPAC1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCc2ccc(CS(C)(=O)=O)cc2Cl)c(O)c1
InChIInChI=1S/C21H25ClO4S/c1-21(2,3)16-8-9-17(20(24)12-16)19(23)10-7-15-6-5-14(11-18(15)22)13-27(4,25)26/h5-6,8-9,11-12,24H,7,10,13H2,1-4H3
InChIKeyRHAZZUNPCBUUHE-UHFFFAOYSA-N
MW408.95 g/mol
LogP4.70
Rot. Bonds6

About 1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one

1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one (PubChem CID 160623935) has the molecular formula C21H25ClO4S and a molecular weight of 408.95 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one
PubChem CID160623935
Molecular FormulaC21H25ClO4S
Molecular Weight408.95 g/mol
Exact Mass408.12
IUPAC Name1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCc2ccc(CS(C)(=O)=O)cc2Cl)c(O)c1
InChIInChI=1S/C21H25ClO4S/c1-21(2,3)16-8-9-17(20(24)12-16)19(23)10-7-15-6-5-14(11-18(15)22)13-27(4,25)26/h5-6,8-9,11-12,24H,7,10,13H2,1-4H3
InChIKeyRHAZZUNPCBUUHE-UHFFFAOYSA-N
XLogP4.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one?
The IUPAC name of 1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one (CID 160623935) is 1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one?
The canonical SMILES for 1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one is CC(C)(C)c1ccc(C(=O)CCc2ccc(CS(C)(=O)=O)cc2Cl)c(O)c1.
What is the InChIKey of 1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one?
The InChIKey is RHAZZUNPCBUUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO4S/c1-21(2,3)16-8-9-17(20(24)12-16)19(23)10-7-15-6-5-14(11-18(15)22)13-27(4,25)26/h5-6,8-9,11-12,24H,7,10,13H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one?
1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one has a molecular weight of 408.95 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-hydroxyphenyl)-3-[2-chloro-4-(methylsulfonylmethyl)phenyl]propan-1-one is sourced from PubChem (CID 160623935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).