sodium 2-carbamoyl-5-fluorobenzenesulfonate

C7H5FNNaO4S — CID 139941551

IUPACsodium 2-carbamoyl-5-fluorobenzenesulfonate
SMILESNC(=O)c1ccc(F)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H6FNO4S.Na/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13;/h1-3H,(H2,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyCJDURVDKIBCPIZ-UHFFFAOYSA-M
MW241.17 g/mol
LogP-3.17
Rot. Bonds2

About sodium 2-carbamoyl-5-fluorobenzenesulfonate

sodium 2-carbamoyl-5-fluorobenzenesulfonate (PubChem CID 139941551) has the molecular formula C7H5FNNaO4S and a molecular weight of 241.17 g/mol. Its IUPAC name is sodium 2-carbamoyl-5-fluorobenzenesulfonate.

Molecular Properties

Compound Namesodium 2-carbamoyl-5-fluorobenzenesulfonate
PubChem CID139941551
Molecular FormulaC7H5FNNaO4S
Molecular Weight241.17 g/mol
Exact Mass240.98
IUPAC Namesodium 2-carbamoyl-5-fluorobenzenesulfonate
SMILESNC(=O)c1ccc(F)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H6FNO4S.Na/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13;/h1-3H,(H2,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyCJDURVDKIBCPIZ-UHFFFAOYSA-M
XLogP-3.17
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 5-3.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,4-difluorobenzamide;dihydrochloride
CID 22032026
2-(dimethylsulfamoyl)-5-fluorobenzamide
CID 177115411
2-(aminomethyl)-4-fluorobenzamide
CID 174538436
2-ethenyl-4-fluorobenzamide
CID 122232501
4-fluoro-2-(3-hydroxyprop-1-enyl)benzamide
CID 169453706
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate
CID 134121231
3-(2-carbamoyl-5-fluorophenyl)prop-2-enoic acid
CID 169460732
5-fluoro-2-(3-hydroxypropanoyl)benzamide
CID 18700444
tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate)
CID 139118130
2-carbamothioyl-5-fluorobenzoic acid
CID 82670733
2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide
CID 21099433

Frequently Asked Questions

What is the IUPAC name of sodium 2-carbamoyl-5-fluorobenzenesulfonate?
The IUPAC name of sodium 2-carbamoyl-5-fluorobenzenesulfonate (CID 139941551) is sodium 2-carbamoyl-5-fluorobenzenesulfonate.
What is the SMILES notation for sodium 2-carbamoyl-5-fluorobenzenesulfonate?
The canonical SMILES for sodium 2-carbamoyl-5-fluorobenzenesulfonate is NC(=O)c1ccc(F)cc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-carbamoyl-5-fluorobenzenesulfonate?
The InChIKey is CJDURVDKIBCPIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6FNO4S.Na/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13;/h1-3H,(H2,9,10)(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2-carbamoyl-5-fluorobenzenesulfonate?
sodium 2-carbamoyl-5-fluorobenzenesulfonate has a molecular weight of 241.17 g/mol, XLogP of -3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carbamoyl-5-fluorobenzenesulfonate is sourced from PubChem (CID 139941551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).