1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol

C25H24F6O3S — CID 22606909

IUPAC1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol
SMILESCCc1c(-c2csc(CCc3ccc(CO)c(CO)c3)c2)cccc1C(F)(F)C(O)(F)C(F)(F)F
InChIInChI=1S/C25H24F6O3S/c1-2-20-21(4-3-5-22(20)23(26,27)24(28,34)25(29,30)31)18-11-19(35-14-18)9-7-15-6-8-16(12-32)17(10-15)13-33/h3-6,8,10-11,14,32-34H,2,7,9,12-13H2,1H3
InChIKeyDACOPQIPYMUTTB-UHFFFAOYSA-N
MW518.52 g/mol
LogP6.06
Rot. Bonds9

About 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol

1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol (PubChem CID 22606909) has the molecular formula C25H24F6O3S and a molecular weight of 518.52 g/mol. Its IUPAC name is 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol
PubChem CID22606909
Molecular FormulaC25H24F6O3S
Molecular Weight518.52 g/mol
Exact Mass518.14
IUPAC Name1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol
SMILESCCc1c(-c2csc(CCc3ccc(CO)c(CO)c3)c2)cccc1C(F)(F)C(O)(F)C(F)(F)F
InChIInChI=1S/C25H24F6O3S/c1-2-20-21(4-3-5-22(20)23(26,27)24(28,34)25(29,30)31)18-11-19(35-14-18)9-7-15-6-8-16(12-32)17(10-15)13-33/h3-6,8,10-11,14,32-34H,2,7,9,12-13H2,1H3
InChIKeyDACOPQIPYMUTTB-UHFFFAOYSA-N
XLogP6.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol (CID 22606909) is 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol is CCc1c(-c2csc(CCc3ccc(CO)c(CO)c3)c2)cccc1C(F)(F)C(O)(F)C(F)(F)F.
What is the InChIKey of 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol?
The InChIKey is DACOPQIPYMUTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6O3S/c1-2-20-21(4-3-5-22(20)23(26,27)24(28,34)25(29,30)31)18-11-19(35-14-18)9-7-15-6-8-16(12-32)17(10-15)13-33/h3-6,8,10-11,14,32-34H,2,7,9,12-13H2,1H3.
What are the key properties of 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol?
1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol has a molecular weight of 518.52 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-3-yl]-2-ethylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 22606909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).