(7-bromo-1H-indol-5-yl) benzenesulfonate

C14H10BrNO3S — CID 86592475

IUPAC(7-bromo-1H-indol-5-yl) benzenesulfonate
SMILESO=S(=O)(Oc1cc(Br)c2[nH]ccc2c1)c1ccccc1
InChIInChI=1S/C14H10BrNO3S/c15-13-9-11(8-10-6-7-16-14(10)13)19-20(17,18)12-4-2-1-3-5-12/h1-9,16H
InChIKeyPHZOVXDZZMVGIX-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.70
Rot. Bonds3

About (7-bromo-1H-indol-5-yl) benzenesulfonate

(7-bromo-1H-indol-5-yl) benzenesulfonate (PubChem CID 86592475) has the molecular formula C14H10BrNO3S and a molecular weight of 352.21 g/mol. Its IUPAC name is (7-bromo-1H-indol-5-yl) benzenesulfonate.

Molecular Properties

Compound Name(7-bromo-1H-indol-5-yl) benzenesulfonate
PubChem CID86592475
Molecular FormulaC14H10BrNO3S
Molecular Weight352.21 g/mol
Exact Mass350.96
IUPAC Name(7-bromo-1H-indol-5-yl) benzenesulfonate
SMILESO=S(=O)(Oc1cc(Br)c2[nH]ccc2c1)c1ccccc1
InChIInChI=1S/C14H10BrNO3S/c15-13-9-11(8-10-6-7-16-14(10)13)19-20(17,18)12-4-2-1-3-5-12/h1-9,16H
InChIKeyPHZOVXDZZMVGIX-UHFFFAOYSA-N
XLogP3.70
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-1H-indol-5-yl) benzenesulfonate?
The IUPAC name of (7-bromo-1H-indol-5-yl) benzenesulfonate (CID 86592475) is (7-bromo-1H-indol-5-yl) benzenesulfonate.
What is the SMILES notation for (7-bromo-1H-indol-5-yl) benzenesulfonate?
The canonical SMILES for (7-bromo-1H-indol-5-yl) benzenesulfonate is O=S(=O)(Oc1cc(Br)c2[nH]ccc2c1)c1ccccc1.
What is the InChIKey of (7-bromo-1H-indol-5-yl) benzenesulfonate?
The InChIKey is PHZOVXDZZMVGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO3S/c15-13-9-11(8-10-6-7-16-14(10)13)19-20(17,18)12-4-2-1-3-5-12/h1-9,16H.
What are the key properties of (7-bromo-1H-indol-5-yl) benzenesulfonate?
(7-bromo-1H-indol-5-yl) benzenesulfonate has a molecular weight of 352.21 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1H-indol-5-yl) benzenesulfonate is sourced from PubChem (CID 86592475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).