sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate

C10H9ClNNaO3S — CID 165449431

IUPACsodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate
SMILESCC(=O)N1CCc2cc(S(=O)[O-])c(Cl)cc21.[Na+]
InChIInChI=1S/C10H10ClNO3S.Na/c1-6(13)12-3-2-7-4-10(16(14)15)8(11)5-9(7)12;/h4-5H,2-3H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyOFSOHOBIQNRLHO-UHFFFAOYSA-M
MW281.70 g/mol
LogP-1.51
Rot. Bonds1

About sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate

sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate (PubChem CID 165449431) has the molecular formula C10H9ClNNaO3S and a molecular weight of 281.70 g/mol. Its IUPAC name is sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate.

Molecular Properties

Compound Namesodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate
PubChem CID165449431
Molecular FormulaC10H9ClNNaO3S
Molecular Weight281.70 g/mol
Exact Mass280.99
IUPAC Namesodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate
SMILESCC(=O)N1CCc2cc(S(=O)[O-])c(Cl)cc21.[Na+]
InChIInChI=1S/C10H10ClNO3S.Na/c1-6(13)12-3-2-7-4-10(16(14)15)8(11)5-9(7)12;/h4-5H,2-3H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyOFSOHOBIQNRLHO-UHFFFAOYSA-M
XLogP-1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-acetyl-2,3-dihydroindole-5-sulfinate
CID 114287127
1-acetyl-5-chloro-N-pyridin-2-yl-2,3-dihydroindole-6-sulfinamide
CID 145018712
1-acetyl-5-chloro-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide
CID 145018701
methane;1-(5-methyl-2,3-dihydroindol-1-yl)ethanone
CID 159834618
1-[5-chloro-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone
CID 22711826
1-(5-iodo-6-methyl-2,3-dihydroindol-1-yl)ethanone
CID 178096572
(1-acetyl-5-bromo-2,3-dihydroindol-6-yl) thiohypochlorite
CID 145018684
1-acetyl-N-(4-bromo-2-chlorophenyl)-2,3-dihydroindole-5-sulfonamide
CID 26488025
1-acetyl-5-bromo-2,3-dihydroindole-6-carbaldehyde
CID 60758043
1-acetyl-2,3-dihydroindole-6-carboxylic acid
CID 82609550
1-acetyl-N-(2,5-dichlorophenyl)-2,3-dihydroindole-5-sulfonamide
CID 3164268
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952

Frequently Asked Questions

What is the IUPAC name of sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate?
The IUPAC name of sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate (CID 165449431) is sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate.
What is the SMILES notation for sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate?
The canonical SMILES for sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate is CC(=O)N1CCc2cc(S(=O)[O-])c(Cl)cc21.[Na+].
What is the InChIKey of sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate?
The InChIKey is OFSOHOBIQNRLHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10ClNO3S.Na/c1-6(13)12-3-2-7-4-10(16(14)15)8(11)5-9(7)12;/h4-5H,2-3H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate?
sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate has a molecular weight of 281.70 g/mol, XLogP of -1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate is sourced from PubChem (CID 165449431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).