[1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate

C18H12F9NO5S — CID 59229507

IUPAC[1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate
SMILESCc1cc(C(OS(C)(=O)=O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H12F9NO5S/c1-9-5-10(3-4-14(9)28(29)30)15(18(25,26)27,33-34(2,31)32)11-6-12(16(19,20)21)8-13(7-11)17(22,23)24/h3-8H,1-2H3
InChIKeyXRFKSDQBUONVPD-UHFFFAOYSA-N
MW525.35 g/mol
LogP5.72
Rot. Bonds5

About [1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate

[1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate (PubChem CID 59229507) has the molecular formula C18H12F9NO5S and a molecular weight of 525.35 g/mol. Its IUPAC name is [1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate
PubChem CID59229507
Molecular FormulaC18H12F9NO5S
Molecular Weight525.35 g/mol
Exact Mass525.03
IUPAC Name[1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate
SMILESCc1cc(C(OS(C)(=O)=O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H12F9NO5S/c1-9-5-10(3-4-14(9)28(29)30)15(18(25,26)27,33-34(2,31)32)11-6-12(16(19,20)21)8-13(7-11)17(22,23)24/h3-8H,1-2H3
InChIKeyXRFKSDQBUONVPD-UHFFFAOYSA-N
XLogP5.72
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.35
LogP ≤ 55.72
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

[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate
CID 88575146
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617
1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
CID 141170569
4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene
CID 167468194
2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene
CID 71378325
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 2799609
[4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate
CID 23131635

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate?
The IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate (CID 59229507) is [1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate.
What is the SMILES notation for [1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate?
The canonical SMILES for [1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate is Cc1cc(C(OS(C)(=O)=O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of [1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate?
The InChIKey is XRFKSDQBUONVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F9NO5S/c1-9-5-10(3-4-14(9)28(29)30)15(18(25,26)27,33-34(2,31)32)11-6-12(16(19,20)21)8-13(7-11)17(22,23)24/h3-8H,1-2H3.
What are the key properties of [1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate?
[1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate has a molecular weight of 525.35 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate is sourced from PubChem (CID 59229507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).