1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid

C20H17BrO4S2 — CID 175532273

IUPAC1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid
SMILESC=Cc1ccc(Br)cc1.O=S(=O)(O)O.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H8S.C8H7Br.H2O4S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-7-3-5-8(9)6-4-7;1-5(2,3)4/h1-8H;2-6H,1H2;(H2,1,2,3,4)
InChIKeyRLTGOFLJWXJACZ-UHFFFAOYSA-N
MW465.39 g/mol
LogP6.49
Rot. Bonds1

About 1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid

1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid (PubChem CID 175532273) has the molecular formula C20H17BrO4S2 and a molecular weight of 465.39 g/mol. Its IUPAC name is 1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid.

Molecular Properties

Compound Name1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid
PubChem CID175532273
Molecular FormulaC20H17BrO4S2
Molecular Weight465.39 g/mol
Exact Mass463.98
IUPAC Name1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid
SMILESC=Cc1ccc(Br)cc1.O=S(=O)(O)O.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H8S.C8H7Br.H2O4S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-7-3-5-8(9)6-4-7;1-5(2,3)4/h1-8H;2-6H,1H2;(H2,1,2,3,4)
InChIKeyRLTGOFLJWXJACZ-UHFFFAOYSA-N
XLogP6.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid?
The IUPAC name of 1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid (CID 175532273) is 1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid.
What is the SMILES notation for 1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid?
The canonical SMILES for 1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid is C=Cc1ccc(Br)cc1.O=S(=O)(O)O.c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid?
The InChIKey is RLTGOFLJWXJACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S.C8H7Br.H2O4S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-7-3-5-8(9)6-4-7;1-5(2,3)4/h1-8H;2-6H,1H2;(H2,1,2,3,4).
What are the key properties of 1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid?
1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid has a molecular weight of 465.39 g/mol, XLogP of 6.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethenylbenzene;dibenzothiophene;sulfuric acid is sourced from PubChem (CID 175532273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).