2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate

C22H25F3NO5S- — CID 152752820

IUPAC2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate
SMILESCCCCCCCCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccccc1C(=O)[O-]
InChIInChI=1S/C22H26F3NO5S/c1-2-3-4-5-6-9-14-32(29,30)26-18-15-16(22(23,24)25)12-13-20(18)31-19-11-8-7-10-17(19)21(27)28/h7-8,10-13,15,26H,2-6,9,14H2,1H3,(H,27,28)/p-1
InChIKeyFVHDPVRQFHAJCC-UHFFFAOYSA-M
MW472.51 g/mol
LogP4.96
Rot. Bonds12

About 2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate

2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate (PubChem CID 152752820) has the molecular formula C22H25F3NO5S- and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Name2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate
PubChem CID152752820
Molecular FormulaC22H25F3NO5S-
Molecular Weight472.51 g/mol
Exact Mass472.14
IUPAC Name2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate
SMILESCCCCCCCCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccccc1C(=O)[O-]
InChIInChI=1S/C22H26F3NO5S/c1-2-3-4-5-6-9-14-32(29,30)26-18-15-16(22(23,24)25)12-13-20(18)31-19-11-8-7-10-17(19)21(27)28/h7-8,10-13,15,26H,2-6,9,14H2,1H3,(H,27,28)/p-1
InChIKeyFVHDPVRQFHAJCC-UHFFFAOYSA-M
XLogP4.96
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(naphthalen-2-ylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoic acid
CID 15347466
N-[2-amino-4-(trifluoromethyl)phenyl]butane-1-sulfonamide
CID 16774838
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562
magnesium bis(2-decoxybenzoate)
CID 70413847
5-chloro-2-methoxy-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3670999
N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide
CID 70579694
2-(butylsulfonylamino)benzamide
CID 17376030
benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate
CID 19430579
1-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 20571965
3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 66476430
methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate
CID 81198714
2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid
CID 122178580

Frequently Asked Questions

What is the IUPAC name of 2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of 2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate (CID 152752820) is 2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for 2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for 2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate is CCCCCCCCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is FVHDPVRQFHAJCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26F3NO5S/c1-2-3-4-5-6-9-14-32(29,30)26-18-15-16(22(23,24)25)12-13-20(18)31-19-11-8-7-10-17(19)21(27)28/h7-8,10-13,15,26H,2-6,9,14H2,1H3,(H,27,28)/p-1.
What are the key properties of 2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate?
2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 472.51 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 152752820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).