sodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate

C16H13ClNNaO3S — CID 23682929

IUPACsodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate
SMILESCSc1ccc(C(=O)c2cc(Cl)cc(CC(=O)[O-])c2N)cc1.[Na+]
InChIInChI=1S/C16H14ClNO3S.Na/c1-22-12-4-2-9(3-5-12)16(21)13-8-11(17)6-10(15(13)18)7-14(19)20;/h2-6,8H,7,18H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyBJGRIKSHMGPQOW-UHFFFAOYSA-M
MW357.79 g/mol
LogP-0.83
Rot. Bonds5

About sodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate

sodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate (PubChem CID 23682929) has the molecular formula C16H13ClNNaO3S and a molecular weight of 357.79 g/mol. Its IUPAC name is sodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate
PubChem CID23682929
Molecular FormulaC16H13ClNNaO3S
Molecular Weight357.79 g/mol
Exact Mass357.02
IUPAC Namesodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate
SMILESCSc1ccc(C(=O)c2cc(Cl)cc(CC(=O)[O-])c2N)cc1.[Na+]
InChIInChI=1S/C16H14ClNO3S.Na/c1-22-12-4-2-9(3-5-12)16(21)13-8-11(17)6-10(15(13)18)7-14(19)20;/h2-6,8H,7,18H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyBJGRIKSHMGPQOW-UHFFFAOYSA-M
XLogP-0.83
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate?
The IUPAC name of sodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate (CID 23682929) is sodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate.
What is the SMILES notation for sodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate?
The canonical SMILES for sodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate is CSc1ccc(C(=O)c2cc(Cl)cc(CC(=O)[O-])c2N)cc1.[Na+].
What is the InChIKey of sodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate?
The InChIKey is BJGRIKSHMGPQOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14ClNO3S.Na/c1-22-12-4-2-9(3-5-12)16(21)13-8-11(17)6-10(15(13)18)7-14(19)20;/h2-6,8H,7,18H2,1H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate?
sodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate has a molecular weight of 357.79 g/mol, XLogP of -0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-amino-5-chloro-3-(4-methylsulfanylbenzoyl)phenyl]acetate is sourced from PubChem (CID 23682929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).