1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride

C14H9BrClNO4S2 — CID 88924862

IUPAC1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cc2cc(Br)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H9BrClNO4S2/c15-11-6-7-13-10(8-11)9-14(22(16,18)19)17(13)23(20,21)12-4-2-1-3-5-12/h1-9H
InChIKeyJFHMJSORHRROKU-UHFFFAOYSA-N
MW434.72 g/mol
LogP3.57
Rot. Bonds3

About 1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride

1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride (PubChem CID 88924862) has the molecular formula C14H9BrClNO4S2 and a molecular weight of 434.72 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride
PubChem CID88924862
Molecular FormulaC14H9BrClNO4S2
Molecular Weight434.72 g/mol
Exact Mass432.88
IUPAC Name1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cc2cc(Br)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H9BrClNO4S2/c15-11-6-7-13-10(8-11)9-14(22(16,18)19)17(13)23(20,21)12-4-2-1-3-5-12/h1-9H
InChIKeyJFHMJSORHRROKU-UHFFFAOYSA-N
XLogP3.57
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.72
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride?
The IUPAC name of 1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride (CID 88924862) is 1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride is O=S(=O)(Cl)c1cc2cc(Br)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride?
The InChIKey is JFHMJSORHRROKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO4S2/c15-11-6-7-13-10(8-11)9-14(22(16,18)19)17(13)23(20,21)12-4-2-1-3-5-12/h1-9H.
What are the key properties of 1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride?
1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride has a molecular weight of 434.72 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride is sourced from PubChem (CID 88924862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).