[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol

C26H28F2OS — CID 22005068

IUPAC[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol
SMILESCC(C)c1cc(C(C)C)c(CSc2ccc(F)cc2)c(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C26H28F2OS/c1-16(2)22-13-23(17(3)4)25(15-30-21-11-9-20(28)10-12-21)26(24(22)14-29)18-5-7-19(27)8-6-18/h5-13,16-17,29H,14-15H2,1-4H3
InChIKeyQZSJJLIICCTZRQ-UHFFFAOYSA-N
MW426.57 g/mol
LogP7.66
Rot. Bonds7

About [2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol

[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol (PubChem CID 22005068) has the molecular formula C26H28F2OS and a molecular weight of 426.57 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol
PubChem CID22005068
Molecular FormulaC26H28F2OS
Molecular Weight426.57 g/mol
Exact Mass426.18
IUPAC Name[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol
SMILESCC(C)c1cc(C(C)C)c(CSc2ccc(F)cc2)c(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C26H28F2OS/c1-16(2)22-13-23(17(3)4)25(15-30-21-11-9-20(28)10-12-21)26(24(22)14-29)18-5-7-19(27)8-6-18/h5-13,16-17,29H,14-15H2,1-4H3
InChIKeyQZSJJLIICCTZRQ-UHFFFAOYSA-N
XLogP7.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol?
The IUPAC name of [2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol (CID 22005068) is [2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol.
What is the SMILES notation for [2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol?
The canonical SMILES for [2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol is CC(C)c1cc(C(C)C)c(CSc2ccc(F)cc2)c(-c2ccc(F)cc2)c1CO.
What is the InChIKey of [2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol?
The InChIKey is QZSJJLIICCTZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2OS/c1-16(2)22-13-23(17(3)4)25(15-30-21-11-9-20(28)10-12-21)26(24(22)14-29)18-5-7-19(27)8-6-18/h5-13,16-17,29H,14-15H2,1-4H3.
What are the key properties of [2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol?
[2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol has a molecular weight of 426.57 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol is sourced from PubChem (CID 22005068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).