5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid

C17H14Br4O5S — CID 156666433

IUPAC5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1c(Br)c(Br)cc(Br)c1Br
InChIInChI=1S/C17H14Br4O5S/c1-7(2)9-5-12(8(3)4-13(9)27(23,24)25)26-17(22)14-15(20)10(18)6-11(19)16(14)21/h4-7H,1-3H3,(H,23,24,25)
InChIKeyQXRNGKSRVOIRJR-UHFFFAOYSA-N
MW649.98 g/mol
LogP6.63
Rot. Bonds4

About 5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid

5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid (PubChem CID 156666433) has the molecular formula C17H14Br4O5S and a molecular weight of 649.98 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid
PubChem CID156666433
Molecular FormulaC17H14Br4O5S
Molecular Weight649.98 g/mol
Exact Mass645.73
IUPAC Name5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1c(Br)c(Br)cc(Br)c1Br
InChIInChI=1S/C17H14Br4O5S/c1-7(2)9-5-12(8(3)4-13(9)27(23,24)25)26-17(22)14-15(20)10(18)6-11(19)16(14)21/h4-7H,1-3H3,(H,23,24,25)
InChIKeyQXRNGKSRVOIRJR-UHFFFAOYSA-N
XLogP6.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.98
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
CID 170531373
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
CID 130261073
5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
CID 170531041
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
2,5-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
CID 156666251
4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 170531462
4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708469
5-methyl-2-propan-2-yl-4-(2,3,4-triiodophenoxy)carbonylbenzenesulfonic acid
CID 176623747
4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid
CID 170530100
5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid
CID 130336069
4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004564
4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170530917

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid (CID 156666433) is 5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1c(Br)c(Br)cc(Br)c1Br.
What is the InChIKey of 5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid?
The InChIKey is QXRNGKSRVOIRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br4O5S/c1-7(2)9-5-12(8(3)4-13(9)27(23,24)25)26-17(22)14-15(20)10(18)6-11(19)16(14)21/h4-7H,1-3H3,(H,23,24,25).
What are the key properties of 5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid?
5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid has a molecular weight of 649.98 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 156666433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).