cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate

C15H16F3NO5S — CID 1189525

IUPACcyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
SMILESO=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC1CCCCC1
InChIInChI=1S/C15H16F3NO5S/c16-15(17,18)10-6-7-13(12(8-10)19(21)22)25(23)9-14(20)24-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2
InChIKeyGZIGOCVYJRDTMZ-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.60
Rot. Bonds5

About cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate

cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate (PubChem CID 1189525) has the molecular formula C15H16F3NO5S and a molecular weight of 379.36 g/mol. Its IUPAC name is cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate.

Molecular Properties

Compound Namecyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
PubChem CID1189525
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Namecyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
SMILESO=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC1CCCCC1
InChIInChI=1S/C15H16F3NO5S/c16-15(17,18)10-6-7-13(12(8-10)19(21)22)25(23)9-14(20)24-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2
InChIKeyGZIGOCVYJRDTMZ-UHFFFAOYSA-N
XLogP3.60
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
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-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
Cyclohexyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetate
CID 1192958
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
Benzyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl}acetate
CID 1189522
{[2-Nitro-4-(trifluoromethyl)phenyl]sulfinyl}acetic acid
CID 1313150
2,2,2-Trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenylthio]acetate
CID 1321020
2,2,3,3-Tetrafluoropropyl {[2-nitro-4-(trifluoromethyl)phenyl]thio}acetate
CID 2133542
2,2,3,3-Tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate
CID 2133554

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The IUPAC name of cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate (CID 1189525) is cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate.
What is the SMILES notation for cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The canonical SMILES for cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate is O=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The InChIKey is GZIGOCVYJRDTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO5S/c16-15(17,18)10-6-7-13(12(8-10)19(21)22)25(23)9-14(20)24-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2.
What are the key properties of cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate has a molecular weight of 379.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate is sourced from PubChem (CID 1189525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).