3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate

C12H15O4S- — CID 122544445

IUPAC3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate
SMILESCCCOc1ccc(S(=O)[O-])c2c1CCC2O
InChIInChI=1S/C12H16O4S/c1-2-7-16-10-5-6-11(17(14)15)12-8(10)3-4-9(12)13/h5-6,9,13H,2-4,7H2,1H3,(H,14,15)/p-1
InChIKeyATIBIKGCSIUOSY-UHFFFAOYSA-M
MW255.31 g/mol
LogP1.69
Rot. Bonds4

About 3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate

3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate (PubChem CID 122544445) has the molecular formula C12H15O4S- and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate.

Molecular Properties

Compound Name3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate
PubChem CID122544445
Molecular FormulaC12H15O4S-
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate
SMILESCCCOc1ccc(S(=O)[O-])c2c1CCC2O
InChIInChI=1S/C12H16O4S/c1-2-7-16-10-5-6-11(17(14)15)12-8(10)3-4-9(12)13/h5-6,9,13H,2-4,7H2,1H3,(H,14,15)/p-1
InChIKeyATIBIKGCSIUOSY-UHFFFAOYSA-M
XLogP1.69
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate?
The IUPAC name of 3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate (CID 122544445) is 3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate.
What is the SMILES notation for 3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate?
The canonical SMILES for 3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate is CCCOc1ccc(S(=O)[O-])c2c1CCC2O.
What is the InChIKey of 3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate?
The InChIKey is ATIBIKGCSIUOSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O4S/c1-2-7-16-10-5-6-11(17(14)15)12-8(10)3-4-9(12)13/h5-6,9,13H,2-4,7H2,1H3,(H,14,15)/p-1.
What are the key properties of 3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate?
3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate has a molecular weight of 255.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-propoxy-2,3-dihydro-1H-indene-4-sulfinate is sourced from PubChem (CID 122544445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).