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

C10H10F3NO4S — CID 2965100

IUPAC3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1SCC(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
InChIKeyZVKVWGOPTNTEKZ-UHFFFAOYSA-N
MW297.25 g/mol
LogP2.06
Rot. Bonds5

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

3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol (PubChem CID 2965100) has the molecular formula C10H10F3NO4S and a molecular weight of 297.25 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol
PubChem CID2965100
Molecular FormulaC10H10F3NO4S
Molecular Weight297.25 g/mol
Exact Mass297.03
IUPAC Name3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1SCC(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
InChIKeyZVKVWGOPTNTEKZ-UHFFFAOYSA-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

alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
CID 67667
4-Methylthio-3-nitrobenzotrifluoride
CID 2775520
2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid
CID 699514
Ethyl 2-((2-nitro-4-(trifluoromethyl)phenyl)thio)acetate
CID 2916371
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid methyl ester
CID 1543530
2-Nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene
CID 2823277
Cyclohexyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetate
CID 1192958
2-Nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene
CID 125487128
Methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 699481
Methylethyl 2-[2-nitro-4-(trifluoromethyl)phenylthio]acetate
CID 798548
Isopropyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl}acetate
CID 807626
1-(Ethylthio)-2-nitro-4-(trifluoromethyl)benzene
CID 1249474

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol (CID 2965100) is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1SCC(O)CO.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol?
The InChIKey is ZVKVWGOPTNTEKZ-UHFFFAOYSA-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.
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol?
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 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 2965100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).