1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol

C23H20F6O4S — CID 22606862

IUPAC1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol
SMILESCc1c(-c2cc(COc3ccc(CO)c(CO)c3)cs2)cccc1C(F)(F)C(O)(F)C(F)(F)F
InChIInChI=1S/C23H20F6O4S/c1-13-18(3-2-4-19(13)21(24,25)22(26,32)23(27,28)29)20-7-14(12-34-20)11-33-17-6-5-15(9-30)16(8-17)10-31/h2-8,12,30-32H,9-11H2,1H3
InChIKeyVJIDGAXLZWTLTJ-UHFFFAOYSA-N
MW506.46 g/mol
LogP5.60
Rot. Bonds8

About 1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol

1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol (PubChem CID 22606862) has the molecular formula C23H20F6O4S and a molecular weight of 506.46 g/mol. Its IUPAC name is 1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol
PubChem CID22606862
Molecular FormulaC23H20F6O4S
Molecular Weight506.46 g/mol
Exact Mass506.10
IUPAC Name1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol
SMILESCc1c(-c2cc(COc3ccc(CO)c(CO)c3)cs2)cccc1C(F)(F)C(O)(F)C(F)(F)F
InChIInChI=1S/C23H20F6O4S/c1-13-18(3-2-4-19(13)21(24,25)22(26,32)23(27,28)29)20-7-14(12-34-20)11-33-17-6-5-15(9-30)16(8-17)10-31/h2-8,12,30-32H,9-11H2,1H3
InChIKeyVJIDGAXLZWTLTJ-UHFFFAOYSA-N
XLogP5.60
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol (CID 22606862) is 1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol is Cc1c(-c2cc(COc3ccc(CO)c(CO)c3)cs2)cccc1C(F)(F)C(O)(F)C(F)(F)F.
What is the InChIKey of 1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol?
The InChIKey is VJIDGAXLZWTLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6O4S/c1-13-18(3-2-4-19(13)21(24,25)22(26,32)23(27,28)29)20-7-14(12-34-20)11-33-17-6-5-15(9-30)16(8-17)10-31/h2-8,12,30-32H,9-11H2,1H3.
What are the key properties of 1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol?
1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol has a molecular weight of 506.46 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 22606862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).