sodium 3-carbamoyl-5-chlorobenzenesulfinate

C7H5ClNNaO3S — CID 165453669

IUPACsodium 3-carbamoyl-5-chlorobenzenesulfinate
SMILESNC(=O)c1cc(Cl)cc(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C7H6ClNO3S.Na/c8-5-1-4(7(9)10)2-6(3-5)13(11)12;/h1-3H,(H2,9,10)(H,11,12);/q;+1/p-1
InChIKeyPRROPLKJXZLERN-UHFFFAOYSA-M
MW241.63 g/mol
LogP-2.32
Rot. Bonds2

About sodium 3-carbamoyl-5-chlorobenzenesulfinate

sodium 3-carbamoyl-5-chlorobenzenesulfinate (PubChem CID 165453669) has the molecular formula C7H5ClNNaO3S and a molecular weight of 241.63 g/mol. Its IUPAC name is sodium 3-carbamoyl-5-chlorobenzenesulfinate.

Molecular Properties

Compound Namesodium 3-carbamoyl-5-chlorobenzenesulfinate
PubChem CID165453669
Molecular FormulaC7H5ClNNaO3S
Molecular Weight241.63 g/mol
Exact Mass240.96
IUPAC Namesodium 3-carbamoyl-5-chlorobenzenesulfinate
SMILESNC(=O)c1cc(Cl)cc(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C7H6ClNO3S.Na/c8-5-1-4(7(9)10)2-6(3-5)13(11)12;/h1-3H,(H2,9,10)(H,11,12);/q;+1/p-1
InChIKeyPRROPLKJXZLERN-UHFFFAOYSA-M
XLogP-2.32
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 5-2.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-carbamoyl-5-chlorobenzenesulfinate?
The IUPAC name of sodium 3-carbamoyl-5-chlorobenzenesulfinate (CID 165453669) is sodium 3-carbamoyl-5-chlorobenzenesulfinate.
What is the SMILES notation for sodium 3-carbamoyl-5-chlorobenzenesulfinate?
The canonical SMILES for sodium 3-carbamoyl-5-chlorobenzenesulfinate is NC(=O)c1cc(Cl)cc(S(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-carbamoyl-5-chlorobenzenesulfinate?
The InChIKey is PRROPLKJXZLERN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6ClNO3S.Na/c8-5-1-4(7(9)10)2-6(3-5)13(11)12;/h1-3H,(H2,9,10)(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3-carbamoyl-5-chlorobenzenesulfinate?
sodium 3-carbamoyl-5-chlorobenzenesulfinate has a molecular weight of 241.63 g/mol, XLogP of -2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-carbamoyl-5-chlorobenzenesulfinate is sourced from PubChem (CID 165453669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).