4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid

C30H35F3O5S2 — CID 158678932

IUPAC4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid
SMILESCc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)CCCS(=O)(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H35F3O5S2/c1-19-17-23(18-20(2)28(19)21-8-10-22(11-9-21)29(3,4)5)38-25(14-15-30(31,32)33)27-13-12-26(39-27)24(34)7-6-16-40(35,36)37/h8-13,17-18,25H,6-7,14-16H2,1-5H3,(H,35,36,37)/t25-/m0/s1
InChIKeyIEWHZNAIJXJFDG-VWLOTQADSA-N
MW596.73 g/mol
LogP8.64
Rot. Bonds11

About 4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid

4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid (PubChem CID 158678932) has the molecular formula C30H35F3O5S2 and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid
PubChem CID158678932
Molecular FormulaC30H35F3O5S2
Molecular Weight596.73 g/mol
Exact Mass596.19
IUPAC Name4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid
SMILESCc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)CCCS(=O)(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H35F3O5S2/c1-19-17-23(18-20(2)28(19)21-8-10-22(11-9-21)29(3,4)5)38-25(14-15-30(31,32)33)27-13-12-26(39-27)24(34)7-6-16-40(35,36)37/h8-13,17-18,25H,6-7,14-16H2,1-5H3,(H,35,36,37)/t25-/m0/s1
InChIKeyIEWHZNAIJXJFDG-VWLOTQADSA-N
XLogP8.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid?
The IUPAC name of 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) is 4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid is Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)CCCS(=O)(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid?
The InChIKey is IEWHZNAIJXJFDG-VWLOTQADSA-N. The full InChI is InChI=1S/C30H35F3O5S2/c1-19-17-23(18-20(2)28(19)21-8-10-22(11-9-21)29(3,4)5)38-25(14-15-30(31,32)33)27-13-12-26(39-27)24(34)7-6-16-40(35,36)37/h8-13,17-18,25H,6-7,14-16H2,1-5H3,(H,35,36,37)/t25-/m0/s1.
What are the key properties of 4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid?
4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid has a molecular weight of 596.73 g/mol, XLogP of 8.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 158678932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).