6-bromo-7-methyl-1H-indole-3-sulfinate

C9H7BrNO2S- — CID 135201154

IUPAC6-bromo-7-methyl-1H-indole-3-sulfinate
SMILESCc1c(Br)ccc2c(S(=O)[O-])c[nH]c12
InChIInChI=1S/C9H8BrNO2S/c1-5-7(10)3-2-6-8(14(12)13)4-11-9(5)6/h2-4,11H,1H3,(H,12,13)/p-1
InChIKeyRWSADPPCUDHNLK-UHFFFAOYSA-M
MW273.13 g/mol
LogP2.48
Rot. Bonds1

About 6-bromo-7-methyl-1H-indole-3-sulfinate

6-bromo-7-methyl-1H-indole-3-sulfinate (PubChem CID 135201154) has the molecular formula C9H7BrNO2S- and a molecular weight of 273.13 g/mol. Its IUPAC name is 6-bromo-7-methyl-1H-indole-3-sulfinate.

Molecular Properties

Compound Name6-bromo-7-methyl-1H-indole-3-sulfinate
PubChem CID135201154
Molecular FormulaC9H7BrNO2S-
Molecular Weight273.13 g/mol
Exact Mass271.94
IUPAC Name6-bromo-7-methyl-1H-indole-3-sulfinate
SMILESCc1c(Br)ccc2c(S(=O)[O-])c[nH]c12
InChIInChI=1S/C9H8BrNO2S/c1-5-7(10)3-2-6-8(14(12)13)4-11-9(5)6/h2-4,11H,1H3,(H,12,13)/p-1
InChIKeyRWSADPPCUDHNLK-UHFFFAOYSA-M
XLogP2.48
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-bromo-7-methyl-1H-indole-3-sulfinate?
The IUPAC name of 6-bromo-7-methyl-1H-indole-3-sulfinate (CID 135201154) is 6-bromo-7-methyl-1H-indole-3-sulfinate.
What is the SMILES notation for 6-bromo-7-methyl-1H-indole-3-sulfinate?
The canonical SMILES for 6-bromo-7-methyl-1H-indole-3-sulfinate is Cc1c(Br)ccc2c(S(=O)[O-])c[nH]c12.
What is the InChIKey of 6-bromo-7-methyl-1H-indole-3-sulfinate?
The InChIKey is RWSADPPCUDHNLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8BrNO2S/c1-5-7(10)3-2-6-8(14(12)13)4-11-9(5)6/h2-4,11H,1H3,(H,12,13)/p-1.
What are the key properties of 6-bromo-7-methyl-1H-indole-3-sulfinate?
6-bromo-7-methyl-1H-indole-3-sulfinate has a molecular weight of 273.13 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-methyl-1H-indole-3-sulfinate is sourced from PubChem (CID 135201154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).