2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid

C29H22Br4O8S — CID 158563691

IUPAC2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid
SMILESCC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(C(=O)O)c(Br)c1.O=C(O)c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C16H12Br4O3.C13H10O5S/c1-16(2,8-5-11(19)14(21)12(20)6-8)7-3-9(17)13(15(22)23)10(18)4-7;14-10-3-7-12(8-4-10)19(17,18)11-5-1-9(2-6-11)13(15)16/h3-6,21H,1-2H3,(H,22,23);1-8,14H,(H,15,16)
InChIKeyHREYBJFLAVGTDE-UHFFFAOYSA-N
MW850.17 g/mol
LogP8.39
Rot. Bonds6

About 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid

2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid (PubChem CID 158563691) has the molecular formula C29H22Br4O8S and a molecular weight of 850.17 g/mol. Its IUPAC name is 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid
PubChem CID158563691
Molecular FormulaC29H22Br4O8S
Molecular Weight850.17 g/mol
Exact Mass845.78
IUPAC Name2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid
SMILESCC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(C(=O)O)c(Br)c1.O=C(O)c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C16H12Br4O3.C13H10O5S/c1-16(2,8-5-11(19)14(21)12(20)6-8)7-3-9(17)13(15(22)23)10(18)4-7;14-10-3-7-12(8-4-10)19(17,18)11-5-1-9(2-6-11)13(15)16/h3-6,21H,1-2H3,(H,22,23);1-8,14H,(H,15,16)
InChIKeyHREYBJFLAVGTDE-UHFFFAOYSA-N
XLogP8.39
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.17
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 102279505
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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid?
The IUPAC name of 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid (CID 158563691) is 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid.
What is the SMILES notation for 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid?
The canonical SMILES for 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid is CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(C(=O)O)c(Br)c1.O=C(O)c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid?
The InChIKey is HREYBJFLAVGTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br4O3.C13H10O5S/c1-16(2,8-5-11(19)14(21)12(20)6-8)7-3-9(17)13(15(22)23)10(18)4-7;14-10-3-7-12(8-4-10)19(17,18)11-5-1-9(2-6-11)13(15)16/h3-6,21H,1-2H3,(H,22,23);1-8,14H,(H,15,16).
What are the key properties of 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid?
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid has a molecular weight of 850.17 g/mol, XLogP of 8.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid is sourced from PubChem (CID 158563691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).