2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid

C22H27ClO5S — CID 67908028

IUPAC2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid
SMILESCC(C)(C)c1ccc(OC(CCCCS(=O)(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C22H27ClO5S/c1-22(2,3)16-7-11-18(12-8-16)28-20(21(24)25)6-4-5-15-29(26,27)19-13-9-17(23)10-14-19/h7-14,20H,4-6,15H2,1-3H3,(H,24,25)
InChIKeyPVRYCPVBLLTKEW-UHFFFAOYSA-N
MW438.97 g/mol
LogP5.11
Rot. Bonds9

About 2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid

2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid (PubChem CID 67908028) has the molecular formula C22H27ClO5S and a molecular weight of 438.97 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid
PubChem CID67908028
Molecular FormulaC22H27ClO5S
Molecular Weight438.97 g/mol
Exact Mass438.13
IUPAC Name2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid
SMILESCC(C)(C)c1ccc(OC(CCCCS(=O)(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C22H27ClO5S/c1-22(2,3)16-7-11-18(12-8-16)28-20(21(24)25)6-4-5-15-29(26,27)19-13-9-17(23)10-14-19/h7-14,20H,4-6,15H2,1-3H3,(H,24,25)
InChIKeyPVRYCPVBLLTKEW-UHFFFAOYSA-N
XLogP5.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.97
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid
CID 67908291
6-(4-tert-butylphenyl)sulfonylhexan-2-ol
CID 106585373
6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
CID 19878772
8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
CID 19878843
2-(4-tert-butylphenoxy)-3-(3,5-dichlorophenyl)propanoic acid
CID 133245667
2-(4-chlorophenoxy)-4-(methylamino)butanoic acid
CID 112518417
1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073
(2R)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
CID 100533231
(2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
CID 100533221
6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid
CID 23181817
3-acetyloxy-2-(4-chlorophenoxy)propanoic acid
CID 172798358
5-(4-chlorophenyl)sulfonylpentan-2-ol
CID 106584912

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid?
The IUPAC name of 2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid (CID 67908028) is 2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid?
The canonical SMILES for 2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid is CC(C)(C)c1ccc(OC(CCCCS(=O)(=O)c2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid?
The InChIKey is PVRYCPVBLLTKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO5S/c1-22(2,3)16-7-11-18(12-8-16)28-20(21(24)25)6-4-5-15-29(26,27)19-13-9-17(23)10-14-19/h7-14,20H,4-6,15H2,1-3H3,(H,24,25).
What are the key properties of 2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid?
2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid has a molecular weight of 438.97 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid is sourced from PubChem (CID 67908028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).