sodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride

C18H23Cl2NaO5S — CID 173401593

IUPACsodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride
SMILESCC1(C2CCCC2)Cc2cc(OCCCS(=O)(=O)O)c(Cl)c(Cl)c2C1=O.[H-].[Na+]
InChIInChI=1S/C18H22Cl2O5S.Na.H/c1-18(12-5-2-3-6-12)10-11-9-13(25-7-4-8-26(22,23)24)15(19)16(20)14(11)17(18)21;;/h9,12H,2-8,10H2,1H3,(H,22,23,24);;/q;+1;-1
InChIKeyJHNSCMXGQYBBAD-UHFFFAOYSA-N
MW445.34 g/mol
LogP1.70
Rot. Bonds6

About sodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride

sodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride (PubChem CID 173401593) has the molecular formula C18H23Cl2NaO5S and a molecular weight of 445.34 g/mol. Its IUPAC name is sodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride
PubChem CID173401593
Molecular FormulaC18H23Cl2NaO5S
Molecular Weight445.34 g/mol
Exact Mass444.05
IUPAC Namesodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride
SMILESCC1(C2CCCC2)Cc2cc(OCCCS(=O)(=O)O)c(Cl)c(Cl)c2C1=O.[H-].[Na+]
InChIInChI=1S/C18H22Cl2O5S.Na.H/c1-18(12-5-2-3-6-12)10-11-9-13(25-7-4-8-26(22,23)24)15(19)16(20)14(11)17(18)21;;/h9,12H,2-8,10H2,1H3,(H,22,23,24);;/q;+1;-1
InChIKeyJHNSCMXGQYBBAD-UHFFFAOYSA-N
XLogP1.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride?
The IUPAC name of sodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride (CID 173401593) is sodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride?
The canonical SMILES for sodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride is CC1(C2CCCC2)Cc2cc(OCCCS(=O)(=O)O)c(Cl)c(Cl)c2C1=O.[H-].[Na+].
What is the InChIKey of sodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride?
The InChIKey is JHNSCMXGQYBBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2O5S.Na.H/c1-18(12-5-2-3-6-12)10-11-9-13(25-7-4-8-26(22,23)24)15(19)16(20)14(11)17(18)21;;/h9,12H,2-8,10H2,1H3,(H,22,23,24);;/q;+1;-1.
What are the key properties of sodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride?
sodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride has a molecular weight of 445.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride is sourced from PubChem (CID 173401593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).