(2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate

C16H13ClFNO4S — CID 1293868

IUPAC(2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc([N+](=O)[O-])cc1)OCc1c(F)cccc1Cl
InChIInChI=1S/C16H13ClFNO4S/c17-14-2-1-3-15(18)13(14)10-23-16(20)8-9-24-12-6-4-11(5-7-12)19(21)22/h1-7H,8-10H2
InChIKeyZRCLDLOQQOGULG-UHFFFAOYSA-N
MW369.80 g/mol
LogP4.61
Rot. Bonds7

About (2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate

(2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate (PubChem CID 1293868) has the molecular formula C16H13ClFNO4S and a molecular weight of 369.80 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate
PubChem CID1293868
Molecular FormulaC16H13ClFNO4S
Molecular Weight369.80 g/mol
Exact Mass369.02
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc([N+](=O)[O-])cc1)OCc1c(F)cccc1Cl
InChIInChI=1S/C16H13ClFNO4S/c17-14-2-1-3-15(18)13(14)10-23-16(20)8-9-24-12-6-4-11(5-7-12)19(21)22/h1-7H,8-10H2
InChIKeyZRCLDLOQQOGULG-UHFFFAOYSA-N
XLogP4.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate (CID 1293868) is (2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate is O=C(CCSc1ccc([N+](=O)[O-])cc1)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate?
The InChIKey is ZRCLDLOQQOGULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO4S/c17-14-2-1-3-15(18)13(14)10-23-16(20)8-9-24-12-6-4-11(5-7-12)19(21)22/h1-7H,8-10H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate?
(2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate has a molecular weight of 369.80 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-(4-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 1293868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).