sodium 4-(5-chlorothiophen-2-yl)benzoate

C11H6ClNaO2S — CID 122404758

IUPACsodium 4-(5-chlorothiophen-2-yl)benzoate
SMILESO=C([O-])c1ccc(-c2ccc(Cl)s2)cc1.[Na+]
InChIInChI=1S/C11H7ClO2S.Na/c12-10-6-5-9(15-10)7-1-3-8(4-2-7)11(13)14;/h1-6H,(H,13,14);/q;+1/p-1
InChIKeyMNPNNDODMHSGOW-UHFFFAOYSA-M
MW260.68 g/mol
LogP-0.56
Rot. Bonds2

About sodium 4-(5-chlorothiophen-2-yl)benzoate

sodium 4-(5-chlorothiophen-2-yl)benzoate (PubChem CID 122404758) has the molecular formula C11H6ClNaO2S and a molecular weight of 260.68 g/mol. Its IUPAC name is sodium 4-(5-chlorothiophen-2-yl)benzoate.

Molecular Properties

Compound Namesodium 4-(5-chlorothiophen-2-yl)benzoate
PubChem CID122404758
Molecular FormulaC11H6ClNaO2S
Molecular Weight260.68 g/mol
Exact Mass259.97
IUPAC Namesodium 4-(5-chlorothiophen-2-yl)benzoate
SMILESO=C([O-])c1ccc(-c2ccc(Cl)s2)cc1.[Na+]
InChIInChI=1S/C11H7ClO2S.Na/c12-10-6-5-9(15-10)7-1-3-8(4-2-7)11(13)14;/h1-6H,(H,13,14);/q;+1/p-1
InChIKeyMNPNNDODMHSGOW-UHFFFAOYSA-M
XLogP-0.56
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate
CID 86758103
azanium;sodium;terephthalate
CID 18352242
disodium;ethene;terephthalate
CID 175257755
dipotassium;terephthalate
CID 25981
dilithium;terephthalate
CID 14361651
terephthalate;vanadium(4+)
CID 157213578
3-chloro-5-(5-chlorothiophen-2-yl)benzoic acid
CID 107957397
4-(3-chlorophenyl)benzoate
CID 7021697
mercury(2+);bis(4-methylbenzoate)
CID 22604467
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
azanium 4-methylbenzoate
CID 67114247
4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
CID 7040231

Frequently Asked Questions

What is the IUPAC name of sodium 4-(5-chlorothiophen-2-yl)benzoate?
The IUPAC name of sodium 4-(5-chlorothiophen-2-yl)benzoate (CID 122404758) is sodium 4-(5-chlorothiophen-2-yl)benzoate.
What is the SMILES notation for sodium 4-(5-chlorothiophen-2-yl)benzoate?
The canonical SMILES for sodium 4-(5-chlorothiophen-2-yl)benzoate is O=C([O-])c1ccc(-c2ccc(Cl)s2)cc1.[Na+].
What is the InChIKey of sodium 4-(5-chlorothiophen-2-yl)benzoate?
The InChIKey is MNPNNDODMHSGOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7ClO2S.Na/c12-10-6-5-9(15-10)7-1-3-8(4-2-7)11(13)14;/h1-6H,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 4-(5-chlorothiophen-2-yl)benzoate?
sodium 4-(5-chlorothiophen-2-yl)benzoate has a molecular weight of 260.68 g/mol, XLogP of -0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(5-chlorothiophen-2-yl)benzoate is sourced from PubChem (CID 122404758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).