(4-bromoindol-1-yl)methanesulfinate

C9H7BrNO2S- — CID 174857748

IUPAC(4-bromoindol-1-yl)methanesulfinate
SMILESO=S([O-])Cn1ccc2c(Br)cccc21
InChIInChI=1S/C9H8BrNO2S/c10-8-2-1-3-9-7(8)4-5-11(9)6-14(12)13/h1-5H,6H2,(H,12,13)/p-1
InChIKeyAUHZMDNHQZHAJT-UHFFFAOYSA-M
MW273.13 g/mol
LogP2.24
Rot. Bonds2

About (4-bromoindol-1-yl)methanesulfinate

(4-bromoindol-1-yl)methanesulfinate (PubChem CID 174857748) has the molecular formula C9H7BrNO2S- and a molecular weight of 273.13 g/mol. Its IUPAC name is (4-bromoindol-1-yl)methanesulfinate.

Molecular Properties

Compound Name(4-bromoindol-1-yl)methanesulfinate
PubChem CID174857748
Molecular FormulaC9H7BrNO2S-
Molecular Weight273.13 g/mol
Exact Mass271.94
IUPAC Name(4-bromoindol-1-yl)methanesulfinate
SMILESO=S([O-])Cn1ccc2c(Br)cccc21
InChIInChI=1S/C9H8BrNO2S/c10-8-2-1-3-9-7(8)4-5-11(9)6-14(12)13/h1-5H,6H2,(H,12,13)/p-1
InChIKeyAUHZMDNHQZHAJT-UHFFFAOYSA-M
XLogP2.24
TPSA45.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromoindol-1-yl)methanesulfinate?
The IUPAC name of (4-bromoindol-1-yl)methanesulfinate (CID 174857748) is (4-bromoindol-1-yl)methanesulfinate.
What is the SMILES notation for (4-bromoindol-1-yl)methanesulfinate?
The canonical SMILES for (4-bromoindol-1-yl)methanesulfinate is O=S([O-])Cn1ccc2c(Br)cccc21.
What is the InChIKey of (4-bromoindol-1-yl)methanesulfinate?
The InChIKey is AUHZMDNHQZHAJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8BrNO2S/c10-8-2-1-3-9-7(8)4-5-11(9)6-14(12)13/h1-5H,6H2,(H,12,13)/p-1.
What are the key properties of (4-bromoindol-1-yl)methanesulfinate?
(4-bromoindol-1-yl)methanesulfinate has a molecular weight of 273.13 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromoindol-1-yl)methanesulfinate is sourced from PubChem (CID 174857748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).