sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride

C10H15NaO7S2 — CID 173257947

IUPACsodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride
SMILESCCCCOS(=O)(=O)c1ccc(O)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C10H14O7S2.Na.H/c1-2-3-6-17-19(15,16)8-4-5-9(11)10(7-8)18(12,13)14;;/h4-5,7,11H,2-3,6H2,1H3,(H,12,13,14);;/q;+1;-1
InChIKeySGDXXLIYXWYLTL-UHFFFAOYSA-N
MW334.35 g/mol
LogP-1.74
Rot. Bonds6

About sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride

sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride (PubChem CID 173257947) has the molecular formula C10H15NaO7S2 and a molecular weight of 334.35 g/mol. Its IUPAC name is sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride
PubChem CID173257947
Molecular FormulaC10H15NaO7S2
Molecular Weight334.35 g/mol
Exact Mass334.02
IUPAC Namesodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride
SMILESCCCCOS(=O)(=O)c1ccc(O)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C10H14O7S2.Na.H/c1-2-3-6-17-19(15,16)8-4-5-9(11)10(7-8)18(12,13)14;;/h4-5,7,11H,2-3,6H2,1H3,(H,12,13,14);;/q;+1;-1
InChIKeySGDXXLIYXWYLTL-UHFFFAOYSA-N
XLogP-1.74
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride?
The IUPAC name of sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride (CID 173257947) is sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride.
What is the SMILES notation for sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride?
The canonical SMILES for sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride is CCCCOS(=O)(=O)c1ccc(O)c(S(=O)(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride?
The InChIKey is SGDXXLIYXWYLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7S2.Na.H/c1-2-3-6-17-19(15,16)8-4-5-9(11)10(7-8)18(12,13)14;;/h4-5,7,11H,2-3,6H2,1H3,(H,12,13,14);;/q;+1;-1.
What are the key properties of sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride?
sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride has a molecular weight of 334.35 g/mol, XLogP of -1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride is sourced from PubChem (CID 173257947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).