tert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate

C27H35F3O3S — CID 15617528

IUPACtert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CC(O)c1ccccc1CCCCCCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H35F3O3S/c1-26(2,3)33-25(32)19-24(31)23-16-9-8-13-20(23)12-7-5-4-6-10-17-34-22-15-11-14-21(18-22)27(28,29)30/h8-9,11,13-16,18,24,31H,4-7,10,12,17,19H2,1-3H3
InChIKeyOGNYEFIKSSPQOK-UHFFFAOYSA-N
MW496.64 g/mol
LogP7.76
Rot. Bonds12

About tert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate

tert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate (PubChem CID 15617528) has the molecular formula C27H35F3O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate
PubChem CID15617528
Molecular FormulaC27H35F3O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Nametert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CC(O)c1ccccc1CCCCCCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H35F3O3S/c1-26(2,3)33-25(32)19-24(31)23-16-9-8-13-20(23)12-7-5-4-6-10-17-34-22-15-11-14-21(18-22)27(28,29)30/h8-9,11,13-16,18,24,31H,4-7,10,12,17,19H2,1-3H3
InChIKeyOGNYEFIKSSPQOK-UHFFFAOYSA-N
XLogP7.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 57.76
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate (CID 15617528) is tert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate is CC(C)(C)OC(=O)CC(O)c1ccccc1CCCCCCCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate?
The InChIKey is OGNYEFIKSSPQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3O3S/c1-26(2,3)33-25(32)19-24(31)23-16-9-8-13-20(23)12-7-5-4-6-10-17-34-22-15-11-14-21(18-22)27(28,29)30/h8-9,11,13-16,18,24,31H,4-7,10,12,17,19H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate?
tert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate has a molecular weight of 496.64 g/mol, XLogP of 7.76, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoate is sourced from PubChem (CID 15617528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).