sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate

C15H9ClF3NNaO6S+ — CID 70539959

IUPACsodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate
SMILESO=C(CO)OSc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C15H9ClF3NO6S.Na/c16-10-5-8(15(17,18)19)1-4-12(10)25-9-2-3-11(20(23)24)13(6-9)27-26-14(22)7-21;/h1-6,21H,7H2;/q;+1
InChIKeyGEGHWQMHEYVHIV-UHFFFAOYSA-N
MW446.74 g/mol
LogP1.61
Rot. Bonds6

About sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate

sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate (PubChem CID 70539959) has the molecular formula C15H9ClF3NNaO6S+ and a molecular weight of 446.74 g/mol. Its IUPAC name is sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate.

Molecular Properties

Compound Namesodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate
PubChem CID70539959
Molecular FormulaC15H9ClF3NNaO6S+
Molecular Weight446.74 g/mol
Exact Mass445.97
IUPAC Namesodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate
SMILESO=C(CO)OSc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C15H9ClF3NO6S.Na/c16-10-5-8(15(17,18)19)1-4-12(10)25-9-2-3-11(20(23)24)13(6-9)27-26-14(22)7-21;/h1-6,21H,7H2;/q;+1
InChIKeyGEGHWQMHEYVHIV-UHFFFAOYSA-N
XLogP1.61
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.74
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate 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

S-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] 2-hydroxyethanethioate
CID 88743567
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid
CID 70512202
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride
CID 19828951
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
CID 151683093
CID 151683093
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid
CID 13090722
(2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium
CID 22841528

Frequently Asked Questions

What is the IUPAC name of sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate?
The IUPAC name of sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate (CID 70539959) is sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate.
What is the SMILES notation for sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate?
The canonical SMILES for sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate is O=C(CO)OSc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate?
The InChIKey is GEGHWQMHEYVHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO6S.Na/c16-10-5-8(15(17,18)19)1-4-12(10)25-9-2-3-11(20(23)24)13(6-9)27-26-14(22)7-21;/h1-6,21H,7H2;/q;+1.
What are the key properties of sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate?
sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate has a molecular weight of 446.74 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate is sourced from PubChem (CID 70539959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).