sodium;2-formyl-6-propoxybenzenesulfonic acid;hydride

C10H13NaO5S — CID 173386895

IUPACsodium;2-formyl-6-propoxybenzenesulfonic acid;hydride
SMILESCCCOc1cccc(C=O)c1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C10H12O5S.Na.H/c1-2-6-15-9-5-3-4-8(7-11)10(9)16(12,13)14;;/h3-5,7H,2,6H2,1H3,(H,12,13,14);;/q;+1;-1
InChIKeyDPLAWGWKCSSIPP-UHFFFAOYSA-N
MW268.27 g/mol
LogP-1.35
Rot. Bonds5

About sodium;2-formyl-6-propoxybenzenesulfonic acid;hydride

sodium;2-formyl-6-propoxybenzenesulfonic acid;hydride (PubChem CID 173386895) has the molecular formula C10H13NaO5S and a molecular weight of 268.27 g/mol. Its IUPAC name is sodium;2-formyl-6-propoxybenzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2-formyl-6-propoxybenzenesulfonic acid;hydride
PubChem CID173386895
Molecular FormulaC10H13NaO5S
Molecular Weight268.27 g/mol
Exact Mass268.04
IUPAC Namesodium;2-formyl-6-propoxybenzenesulfonic acid;hydride
SMILESCCCOc1cccc(C=O)c1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C10H12O5S.Na.H/c1-2-6-15-9-5-3-4-8(7-11)10(9)16(12,13)14;;/h3-5,7H,2,6H2,1H3,(H,12,13,14);;/q;+1;-1
InChIKeyDPLAWGWKCSSIPP-UHFFFAOYSA-N
XLogP-1.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)-3-propoxybenzaldehyde
CID 86623125
2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid
CID 154252253
2-methoxy-3-pentoxybenzaldehyde
CID 82161467
(2-formylphenyl) 2-propoxybenzoate
CID 23011742
3-(2-formylphenoxy)propane-1-sulfonic acid
CID 14946404
methyl 2-formyl-3-propoxybenzoate
CID 170129671
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
4-fluoro-2-propoxybenzaldehyde
CID 74889364
lithium;hydride;2-(2-propoxyphenyl)acetaldehyde
CID 173143571
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
ethane;1-ethoxy-2-propoxybenzene;formic acid
CID 142473049
sodium 2-ethoxy-6-formylphenolate
CID 102504150

Frequently Asked Questions

What is the IUPAC name of sodium;2-formyl-6-propoxybenzenesulfonic acid;hydride?
The IUPAC name of sodium;2-formyl-6-propoxybenzenesulfonic acid;hydride (CID 173386895) is sodium;2-formyl-6-propoxybenzenesulfonic acid;hydride.
What is the SMILES notation for sodium;2-formyl-6-propoxybenzenesulfonic acid;hydride?
The canonical SMILES for sodium;2-formyl-6-propoxybenzenesulfonic acid;hydride is CCCOc1cccc(C=O)c1S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-formyl-6-propoxybenzenesulfonic acid;hydride?
The InChIKey is DPLAWGWKCSSIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S.Na.H/c1-2-6-15-9-5-3-4-8(7-11)10(9)16(12,13)14;;/h3-5,7H,2,6H2,1H3,(H,12,13,14);;/q;+1;-1.
What are the key properties of sodium;2-formyl-6-propoxybenzenesulfonic acid;hydride?
sodium;2-formyl-6-propoxybenzenesulfonic acid;hydride has a molecular weight of 268.27 g/mol, XLogP of -1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-formyl-6-propoxybenzenesulfonic acid;hydride is sourced from PubChem (CID 173386895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).