4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride

C18H17ClF3NO5S — CID 54497350

IUPAC4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Cl)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H17ClF3NO5S/c1-4-17(2,3)11-6-8-16(29(19,26)27)15(10-11)28-14-7-5-12(18(20,21)22)9-13(14)23(24)25/h5-10H,4H2,1-3H3
InChIKeyYAAYYZWXXRULES-UHFFFAOYSA-N
MW451.85 g/mol
LogP6.02
Rot. Bonds6

About 4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride

4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride (PubChem CID 54497350) has the molecular formula C18H17ClF3NO5S and a molecular weight of 451.85 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
PubChem CID54497350
Molecular FormulaC18H17ClF3NO5S
Molecular Weight451.85 g/mol
Exact Mass451.05
IUPAC Name4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Cl)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H17ClF3NO5S/c1-4-17(2,3)11-6-8-16(29(19,26)27)15(10-11)28-14-7-5-12(18(20,21)22)9-13(14)23(24)25/h5-10H,4H2,1-3H3
InChIKeyYAAYYZWXXRULES-UHFFFAOYSA-N
XLogP6.02
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.85
LogP ≤ 56.02
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'}

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Related Compounds

ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913
3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 8707348
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 9311790
2-chloro-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyridine
CID 2779612
butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid
CID 88729030
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 126123923
3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 4770149
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 578334
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride (CID 54497350) is 4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride is CCC(C)(C)c1ccc(S(=O)(=O)Cl)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride?
The InChIKey is YAAYYZWXXRULES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO5S/c1-4-17(2,3)11-6-8-16(29(19,26)27)15(10-11)28-14-7-5-12(18(20,21)22)9-13(14)23(24)25/h5-10H,4H2,1-3H3.
What are the key properties of 4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride?
4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride has a molecular weight of 451.85 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride is sourced from PubChem (CID 54497350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).