2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid

C16H11ClF3NO7S — CID 13090722

IUPAC2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3NO7S/c17-12-6-10(16(18,19)20)1-4-14(12)28-11-2-3-13(21(24)25)9(5-11)7-29(26,27)8-15(22)23/h1-6H,7-8H2,(H,22,23)
InChIKeyASMUCCYAIAOWAA-UHFFFAOYSA-N
MW453.78 g/mol
LogP4.06
Rot. Bonds7

About 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid

2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid (PubChem CID 13090722) has the molecular formula C16H11ClF3NO7S and a molecular weight of 453.78 g/mol. Its IUPAC name is 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid
PubChem CID13090722
Molecular FormulaC16H11ClF3NO7S
Molecular Weight453.78 g/mol
Exact Mass452.99
IUPAC Name2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3NO7S/c17-12-6-10(16(18,19)20)1-4-14(12)28-11-2-3-13(21(24)25)9(5-11)7-29(26,27)8-15(22)23/h1-6H,7-8H2,(H,22,23)
InChIKeyASMUCCYAIAOWAA-UHFFFAOYSA-N
XLogP4.06
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.78
LogP ≤ 54.06
H-Bond Donors ≤ 51
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'}

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Related Compounds

[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
CID 13239692
2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate
CID 54163100
methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate
CID 86740181
O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate
CID 88622484
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate
CID 154478342
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050048
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid
CID 70506068
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
CID 19932402
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid?
The IUPAC name of 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid (CID 13090722) is 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid?
The canonical SMILES for 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid is O=C(O)CS(=O)(=O)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid?
The InChIKey is ASMUCCYAIAOWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO7S/c17-12-6-10(16(18,19)20)1-4-14(12)28-11-2-3-13(21(24)25)9(5-11)7-29(26,27)8-15(22)23/h1-6H,7-8H2,(H,22,23).
What are the key properties of 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid?
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid has a molecular weight of 453.78 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid is sourced from PubChem (CID 13090722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).