(1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol

C21H21BrO3S — CID 154718509

IUPAC(1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol
SMILESCC(C)=C=C(C(O)/C(Br)=C\c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21BrO3S/c1-15(2)13-20(26(24,25)18-11-9-16(3)10-12-18)21(23)19(22)14-17-7-5-4-6-8-17/h4-12,14,21,23H,1-3H3/b19-14+
InChIKeyMPCZISVEDYRVOP-XMHGGMMESA-N
MW433.37 g/mol
LogP5.01
Rot. Bonds5

About (1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol

(1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol (PubChem CID 154718509) has the molecular formula C21H21BrO3S and a molecular weight of 433.37 g/mol. Its IUPAC name is (1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol.

Molecular Properties

Compound Name(1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol
PubChem CID154718509
Molecular FormulaC21H21BrO3S
Molecular Weight433.37 g/mol
Exact Mass432.04
IUPAC Name(1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol
SMILESCC(C)=C=C(C(O)/C(Br)=C\c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21BrO3S/c1-15(2)13-20(26(24,25)18-11-9-16(3)10-12-18)21(23)19(22)14-17-7-5-4-6-8-17/h4-12,14,21,23H,1-3H3/b19-14+
InChIKeyMPCZISVEDYRVOP-XMHGGMMESA-N
XLogP5.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.37
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol
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(E)-2,5-dimethyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol
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3,3-Diphenyl-2-(phenylsulfonyl)-2-propenyl Alcohol
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4,4,4-Trifluoro-3-hydroxy-3-methyl-1-(4-phenylsulfonylphenyl)-trans-but-1-ene
CID 9863507
(2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol
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4-[4-(Benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol
CID 54024044
(S)-(-)-4,4,4-Trifluoro-3-hydroxy-3-methyl-1-(4-phenylsulfonylphenyl)-trans-but-1-ene
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2-Fluoro-2,2-bis-(4-methylphenyl)sulfonylethanol
CID 176241346

Frequently Asked Questions

What is the IUPAC name of (1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol?
The IUPAC name of (1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol (CID 154718509) is (1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol.
What is the SMILES notation for (1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol?
The canonical SMILES for (1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol is CC(C)=C=C(C(O)/C(Br)=C\c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol?
The InChIKey is MPCZISVEDYRVOP-XMHGGMMESA-N. The full InChI is InChI=1S/C21H21BrO3S/c1-15(2)13-20(26(24,25)18-11-9-16(3)10-12-18)21(23)19(22)14-17-7-5-4-6-8-17/h4-12,14,21,23H,1-3H3/b19-14+.
What are the key properties of (1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol?
(1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol has a molecular weight of 433.37 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol is sourced from PubChem (CID 154718509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).