2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid

C31H36F3NO5S — CID 134265393

IUPAC2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid
SMILESCc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCS(=O)(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H36F3NO5S/c1-20-18-26(19-21(2)28(20)23-10-12-25(13-11-23)30(3,4)5)40-27(14-15-31(32,33)34)22-6-8-24(9-7-22)29(36)35-16-17-41(37,38)39/h6-13,18-19,27H,14-17H2,1-5H3,(H,35,36)(H,37,38,39)/t27-/m0/s1
InChIKeyHWDQKHSXEKVKBI-MHZLTWQESA-N
MW591.69 g/mol
LogP7.35
Rot. Bonds10

About 2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 134265393) has the molecular formula C31H36F3NO5S and a molecular weight of 591.69 g/mol. Its IUPAC name is 2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid
PubChem CID134265393
Molecular FormulaC31H36F3NO5S
Molecular Weight591.69 g/mol
Exact Mass591.23
IUPAC Name2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid
SMILESCc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCS(=O)(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H36F3NO5S/c1-20-18-26(19-21(2)28(20)23-10-12-25(13-11-23)30(3,4)5)40-27(14-15-31(32,33)34)22-6-8-24(9-7-22)29(36)35-16-17-41(37,38)39/h6-13,18-19,27H,14-17H2,1-5H3,(H,35,36)(H,37,38,39)/t27-/m0/s1
InChIKeyHWDQKHSXEKVKBI-MHZLTWQESA-N
XLogP7.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide
CID 67490375
4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid
CID 158678932
2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid
CID 134265009
methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate
CID 67153609
5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid
CID 68597435
3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 59355922
N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide
CID 25015572
3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 11606197
(2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen
CID 159210257
3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 11548398
2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid
CID 146224093

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid (CID 134265393) is 2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid is Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCS(=O)(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is HWDQKHSXEKVKBI-MHZLTWQESA-N. The full InChI is InChI=1S/C31H36F3NO5S/c1-20-18-26(19-21(2)28(20)23-10-12-25(13-11-23)30(3,4)5)40-27(14-15-31(32,33)34)22-6-8-24(9-7-22)29(36)35-16-17-41(37,38)39/h6-13,18-19,27H,14-17H2,1-5H3,(H,35,36)(H,37,38,39)/t27-/m0/s1.
What are the key properties of 2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 591.69 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 134265393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).