sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate

C7H3ClF3NaO3S — CID 50998749

IUPACsodium 2-chloro-5-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cc(C(F)(F)F)ccc1Cl.[Na+]
InChIInChI=1S/C7H4ClF3O3S.Na/c8-5-2-1-4(7(9,10)11)3-6(5)15(12,13)14;/h1-3H,(H,12,13,14);/q;+1/p-1
InChIKeyNMDJKIXTABFYSQ-UHFFFAOYSA-M
MW282.60 g/mol
LogP-0.73
Rot. Bonds1

About sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate

sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate (PubChem CID 50998749) has the molecular formula C7H3ClF3NaO3S and a molecular weight of 282.60 g/mol. Its IUPAC name is sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-chloro-5-(trifluoromethyl)benzenesulfonate
PubChem CID50998749
Molecular FormulaC7H3ClF3NaO3S
Molecular Weight282.60 g/mol
Exact Mass281.93
IUPAC Namesodium 2-chloro-5-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cc(C(F)(F)F)ccc1Cl.[Na+]
InChIInChI=1S/C7H4ClF3O3S.Na/c8-5-2-1-4(7(9,10)11)3-6(5)15(12,13)14;/h1-3H,(H,12,13,14);/q;+1/p-1
InChIKeyNMDJKIXTABFYSQ-UHFFFAOYSA-M
XLogP-0.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.60
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-(trifluoromethyl)benzenesulfonate
CID 22057394
[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate
CID 59623726
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 154073124
2-chloro-N-(3,5-difluorophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 35955999
5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]benzene-1,3-dicarboxamide
CID 2101092
2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 78785998
dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate
CID 23071661
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazetidin-3-ol
CID 63105321
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
2-chloro-N-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 51557780
N-(2-amino-2-methylpropyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988016

Frequently Asked Questions

What is the IUPAC name of sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The IUPAC name of sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate (CID 50998749) is sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1cc(C(F)(F)F)ccc1Cl.[Na+].
What is the InChIKey of sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The InChIKey is NMDJKIXTABFYSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClF3O3S.Na/c8-5-2-1-4(7(9,10)11)3-6(5)15(12,13)14;/h1-3H,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate?
sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate has a molecular weight of 282.60 g/mol, XLogP of -0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 50998749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).