[3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate

C14H10F3NO6S — CID 31065601

IUPAC[3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10F3NO6S/c1-23-10-5-6-13(12(8-10)18(19)20)25(21,22)24-11-4-2-3-9(7-11)14(15,16)17/h2-8H,1H3
InChIKeyHAEFFPUMINFNKY-UHFFFAOYSA-N
MW377.30 g/mol
LogP3.39
Rot. Bonds5

About [3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate

[3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate (PubChem CID 31065601) has the molecular formula C14H10F3NO6S and a molecular weight of 377.30 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate
PubChem CID31065601
Molecular FormulaC14H10F3NO6S
Molecular Weight377.30 g/mol
Exact Mass377.02
IUPAC Name[3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10F3NO6S/c1-23-10-5-6-13(12(8-10)18(19)20)25(21,22)24-11-4-2-3-9(7-11)14(15,16)17/h2-8H,1H3
InChIKeyHAEFFPUMINFNKY-UHFFFAOYSA-N
XLogP3.39
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 53.39
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] 2-methoxy-4-nitrobenzenesulfonate
CID 39618541
4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 31068808
1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 31066314
[2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate
CID 172716412
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
4-methoxy-2-nitro-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide
CID 18148096
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986
N-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013
1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene
CID 166074049
N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 34310285
1-fluorosulfonyloxy-3-(trifluoromethyl)benzene
CID 71651266
N-(3-fluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147954

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate (CID 31065601) is [3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate is COc1ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate?
The InChIKey is HAEFFPUMINFNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO6S/c1-23-10-5-6-13(12(8-10)18(19)20)25(21,22)24-11-4-2-3-9(7-11)14(15,16)17/h2-8H,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate?
[3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate has a molecular weight of 377.30 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate is sourced from PubChem (CID 31065601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).