[2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate

C14H10F3NO5S — CID 35320360

IUPAC[2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10F3NO5S/c1-9-11(18(19)20)6-4-8-13(9)24(21,22)23-12-7-3-2-5-10(12)14(15,16)17/h2-8H,1H3
InChIKeyXMGOOMDXWZXSIX-UHFFFAOYSA-N
MW361.30 g/mol
LogP3.69
Rot. Bonds4

About [2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate

[2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate (PubChem CID 35320360) has the molecular formula C14H10F3NO5S and a molecular weight of 361.30 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate
PubChem CID35320360
Molecular FormulaC14H10F3NO5S
Molecular Weight361.30 g/mol
Exact Mass361.02
IUPAC Name[2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10F3NO5S/c1-9-11(18(19)20)6-4-8-13(9)24(21,22)23-12-7-3-2-5-10(12)14(15,16)17/h2-8H,1H3
InChIKeyXMGOOMDXWZXSIX-UHFFFAOYSA-N
XLogP3.69
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 53.69
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35297161
(2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35290770
(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35298150
(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35296433
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35293704
[2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35320348
2-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35300425
[2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate
CID 172716412
(2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate
CID 78786931
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate (CID 35320360) is [2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate?
The InChIKey is XMGOOMDXWZXSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO5S/c1-9-11(18(19)20)6-4-8-13(9)24(21,22)23-12-7-3-2-5-10(12)14(15,16)17/h2-8H,1H3.
What are the key properties of [2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate?
[2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate has a molecular weight of 361.30 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 35320360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).