sodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate

C14H11NaO3S — CID 23663698

IUPACsodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate
SMILESCC(C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1.[Na+]
InChIInChI=1S/C14H12O3S.Na/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12;/h2-9H,1H3,(H,16,17);/q;+1/p-1
InChIKeyADTGIGSPQHDPLT-UHFFFAOYSA-M
MW282.30 g/mol
LogP-1.16
Rot. Bonds4

About sodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate

sodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate (PubChem CID 23663698) has the molecular formula C14H11NaO3S and a molecular weight of 282.30 g/mol. Its IUPAC name is sodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate.

Molecular Properties

Compound Namesodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate
PubChem CID23663698
Molecular FormulaC14H11NaO3S
Molecular Weight282.30 g/mol
Exact Mass282.03
IUPAC Namesodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate
SMILESCC(C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1.[Na+]
InChIInChI=1S/C14H12O3S.Na/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12;/h2-9H,1H3,(H,16,17);/q;+1/p-1
InChIKeyADTGIGSPQHDPLT-UHFFFAOYSA-M
XLogP-1.16
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
The IUPAC name of sodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate (CID 23663698) is sodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate.
What is the SMILES notation for sodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
The canonical SMILES for sodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate is CC(C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1.[Na+].
What is the InChIKey of sodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
The InChIKey is ADTGIGSPQHDPLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12O3S.Na/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12;/h2-9H,1H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
sodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate has a molecular weight of 282.30 g/mol, XLogP of -1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(thiophene-2-carbonyl)phenyl]propanoate is sourced from PubChem (CID 23663698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).