sodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid

C14H10Cl4NaO4+ — CID 54604948

IUPACsodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid
SMILESC#CC(C)(CC)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.[Na+]
InChIInChI=1S/C14H10Cl4O4.Na/c1-4-14(3,5-2)22-13(21)7-6(12(19)20)8(15)10(17)11(18)9(7)16;/h1H,5H2,2-3H3,(H,19,20);/q;+1
InChIKeyOMTGJMKEAXOGIE-UHFFFAOYSA-N
MW407.03 g/mol
LogP1.96
Rot. Bonds4

About sodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid

sodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid (PubChem CID 54604948) has the molecular formula C14H10Cl4NaO4+ and a molecular weight of 407.03 g/mol. Its IUPAC name is sodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Namesodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid
PubChem CID54604948
Molecular FormulaC14H10Cl4NaO4+
Molecular Weight407.03 g/mol
Exact Mass404.92
IUPAC Namesodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid
SMILESC#CC(C)(CC)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.[Na+]
InChIInChI=1S/C14H10Cl4O4.Na/c1-4-14(3,5-2)22-13(21)7-6(12(19)20)8(15)10(17)11(18)9(7)16;/h1H,5H2,2-3H3,(H,19,20);/q;+1
InChIKeyOMTGJMKEAXOGIE-UHFFFAOYSA-N
XLogP1.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.03
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid?
The IUPAC name of sodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid (CID 54604948) is sodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for sodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for sodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid is C#CC(C)(CC)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.[Na+].
What is the InChIKey of sodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid?
The InChIKey is OMTGJMKEAXOGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl4O4.Na/c1-4-14(3,5-2)22-13(21)7-6(12(19)20)8(15)10(17)11(18)9(7)16;/h1H,5H2,2-3H3,(H,19,20);/q;+1.
What are the key properties of sodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid?
sodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid has a molecular weight of 407.03 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4,5-tetrachloro-6-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 54604948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).