1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one

C22H14Br2Cl2O4S — CID 68539584

IUPAC1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C(=Cc1cc(Cl)c(O)c(Cl)c1)S(=O)(=O)Cc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H14Br2Cl2O4S/c23-16-5-1-13(2-6-16)12-31(29,30)20(21(27)15-3-7-17(24)8-4-15)11-14-9-18(25)22(28)19(26)10-14/h1-11,28H,12H2
InChIKeyXEPQZOJCZZWNSW-UHFFFAOYSA-N
MW605.13 g/mol
LogP7.06
Rot. Bonds6

About 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one

1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 68539584) has the molecular formula C22H14Br2Cl2O4S and a molecular weight of 605.13 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one
PubChem CID68539584
Molecular FormulaC22H14Br2Cl2O4S
Molecular Weight605.13 g/mol
Exact Mass601.84
IUPAC Name1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C(=Cc1cc(Cl)c(O)c(Cl)c1)S(=O)(=O)Cc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H14Br2Cl2O4S/c23-16-5-1-13(2-6-16)12-31(29,30)20(21(27)15-3-7-17(24)8-4-15)11-14-9-18(25)22(28)19(26)10-14/h1-11,28H,12H2
InChIKeyXEPQZOJCZZWNSW-UHFFFAOYSA-N
XLogP7.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.13
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one (CID 68539584) is 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one is O=C(C(=Cc1cc(Cl)c(O)c(Cl)c1)S(=O)(=O)Cc1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is XEPQZOJCZZWNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2Cl2O4S/c23-16-5-1-13(2-6-16)12-31(29,30)20(21(27)15-3-7-17(24)8-4-15)11-14-9-18(25)22(28)19(26)10-14/h1-11,28H,12H2.
What are the key properties of 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one?
1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 605.13 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 68539584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).