[2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate

C15H12F3NO6S — CID 172716412

IUPAC[2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2c([N+](=O)[O-])cccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C15H12F3NO6S/c1-9-8-10(24-2)6-7-13(9)26(22,23)25-14-11(15(16,17)18)4-3-5-12(14)19(20)21/h3-8H,1-2H3
InChIKeyFXOBIZSIDAUMHC-UHFFFAOYSA-N
MW391.32 g/mol
LogP3.70
Rot. Bonds5

About [2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate

[2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate (PubChem CID 172716412) has the molecular formula C15H12F3NO6S and a molecular weight of 391.32 g/mol. Its IUPAC name is [2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate
PubChem CID172716412
Molecular FormulaC15H12F3NO6S
Molecular Weight391.32 g/mol
Exact Mass391.03
IUPAC Name[2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2c([N+](=O)[O-])cccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C15H12F3NO6S/c1-9-8-10(24-2)6-7-13(9)26(22,23)25-14-11(15(16,17)18)4-3-5-12(14)19(20)21/h3-8H,1-2H3
InChIKeyFXOBIZSIDAUMHC-UHFFFAOYSA-N
XLogP3.70
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate
CID 31065601
[2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35320360
(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35296433
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 31068808
N-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013
1-ethylsulfonyl-4-methoxy-2-methylbenzene
CID 69494919
4-methoxy-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 62872795
[3-(trifluoromethyl)phenyl] 2-methoxy-4-nitrobenzenesulfonate
CID 39618541
N-(2-ethyl-6-methylphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18151538
2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
CID 172969219

Frequently Asked Questions

What is the IUPAC name of [2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate?
The IUPAC name of [2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate (CID 172716412) is [2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate.
What is the SMILES notation for [2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate?
The canonical SMILES for [2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate is COc1ccc(S(=O)(=O)Oc2c([N+](=O)[O-])cccc2C(F)(F)F)c(C)c1.
What is the InChIKey of [2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate?
The InChIKey is FXOBIZSIDAUMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO6S/c1-9-8-10(24-2)6-7-13(9)26(22,23)25-14-11(15(16,17)18)4-3-5-12(14)19(20)21/h3-8H,1-2H3.
What are the key properties of [2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate?
[2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate has a molecular weight of 391.32 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate is sourced from PubChem (CID 172716412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).