(2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol

C10H10F3NO4S — CID 974778

IUPAC(2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1SC[C@H](O)CO
InChIInChI=1S/C10H10F3NO4S/c11-10(12,13)6-1-2-9(8(3-6)14(17)18)19-5-7(16)4-15/h1-3,7,15-16H,4-5H2/t7-/m1/s1
InChIKeyZVKVWGOPTNTEKZ-SSDOTTSWSA-N
MW297.25 g/mol
LogP2.06
Rot. Bonds5

About (2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol

(2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol (PubChem CID 974778) has the molecular formula C10H10F3NO4S and a molecular weight of 297.25 g/mol. Its IUPAC name is (2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol
PubChem CID974778
Molecular FormulaC10H10F3NO4S
Molecular Weight297.25 g/mol
Exact Mass297.03
IUPAC Name(2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1SC[C@H](O)CO
InChIInChI=1S/C10H10F3NO4S/c11-10(12,13)6-1-2-9(8(3-6)14(17)18)19-5-7(16)4-15/h1-3,7,15-16H,4-5H2/t7-/m1/s1
InChIKeyZVKVWGOPTNTEKZ-SSDOTTSWSA-N
XLogP2.06
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 79682931
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2934544
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 18161686
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
(E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol
CID 18757543
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 35864916
3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide
CID 82988624
(4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 1194476

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol?
The IUPAC name of (2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol (CID 974778) is (2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for (2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol?
The canonical SMILES for (2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1SC[C@H](O)CO.
What is the InChIKey of (2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol?
The InChIKey is ZVKVWGOPTNTEKZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H10F3NO4S/c11-10(12,13)6-1-2-9(8(3-6)14(17)18)19-5-7(16)4-15/h1-3,7,15-16H,4-5H2/t7-/m1/s1.
What are the key properties of (2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol?
(2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol has a molecular weight of 297.25 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 974778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).