methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate

C15H9ClF3NO4S — CID 86730833

IUPACmethyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2c(Cl)cc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C15H9ClF3NO4S/c1-24-14(21)8-2-4-10(5-3-8)25-13-11(15(17,18)19)6-9(20(22)23)7-12(13)16/h2-7H,1H3
InChIKeyOTNZJIBECWWFNX-UHFFFAOYSA-N
MW391.75 g/mol
LogP5.20
Rot. Bonds4

About methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate

methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 86730833) has the molecular formula C15H9ClF3NO4S and a molecular weight of 391.75 g/mol. Its IUPAC name is methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID86730833
Molecular FormulaC15H9ClF3NO4S
Molecular Weight391.75 g/mol
Exact Mass390.99
IUPAC Namemethyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2c(Cl)cc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C15H9ClF3NO4S/c1-24-14(21)8-2-4-10(5-3-8)25-13-11(15(17,18)19)6-9(20(22)23)7-12(13)16/h2-7H,1H3
InChIKeyOTNZJIBECWWFNX-UHFFFAOYSA-N
XLogP5.20
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.75
LogP ≤ 55.20
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

methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 167314017
methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate
CID 134649515
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375
methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879376
methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate
CID 91879395
4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
CID 91878576
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 91879370
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 138972698
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 86730833) is methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate is COC(=O)c1ccc(Sc2c(Cl)cc([N+](=O)[O-])cc2C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is OTNZJIBECWWFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO4S/c1-24-14(21)8-2-4-10(5-3-8)25-13-11(15(17,18)19)6-9(20(22)23)7-12(13)16/h2-7H,1H3.
What are the key properties of methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate?
methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 391.75 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 86730833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).