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

C15H16F3NO4S — CID 1192958

IUPACcyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC1CCCCC1
InChIInChI=1S/C15H16F3NO4S/c16-15(17,18)10-6-7-13(12(8-10)19(21)22)24-9-14(20)23-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2
InChIKeyPQUSKFIUSUCXKC-UHFFFAOYSA-N
MW363.36 g/mol
LogP4.58
Rot. Bonds5

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

cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 1192958) has the molecular formula C15H16F3NO4S and a molecular weight of 363.36 g/mol. Its IUPAC name is cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Namecyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID1192958
Molecular FormulaC15H16F3NO4S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Namecyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC1CCCCC1
InChIInChI=1S/C15H16F3NO4S/c16-15(17,18)10-6-7-13(12(8-10)19(21)22)24-9-14(20)23-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2
InChIKeyPQUSKFIUSUCXKC-UHFFFAOYSA-N
XLogP4.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 54.58
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

3-{[2-Nitro-4-(trifluoromethyl)phenyl]thio}-1,2-propanediol
CID 2965100
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-(4-Cyano-2-nitrophenyl)sulfanylethyl acetate
CID 2740702
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
Cyclohexyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl}acetate
CID 1189525
{[2-Nitro-4-(trifluoromethyl)phenyl]sulfinyl}acetic acid
CID 1313150
2,2,2-Trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenylthio]acetate
CID 1321020

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate (CID 1192958) is cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate is O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is PQUSKFIUSUCXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4S/c16-15(17,18)10-6-7-13(12(8-10)19(21)22)24-9-14(20)23-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2.
What are the key properties of cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
cyclohexyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 363.36 g/mol, XLogP of 4.58, 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]sulfanylacetate is sourced from PubChem (CID 1192958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).