1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol

C17H13F7OS — CID 118208108

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol
SMILESCc1cc(SCc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)ccc1F
InChIInChI=1S/C17H13F7OS/c1-10-8-13(6-7-14(10)18)26-9-11-2-4-12(5-3-11)15(25,16(19,20)21)17(22,23)24/h2-8,25H,9H2,1H3
InChIKeyRXTYLMYIABRUAC-UHFFFAOYSA-N
MW398.34 g/mol
LogP5.74
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol (PubChem CID 118208108) has the molecular formula C17H13F7OS and a molecular weight of 398.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol
PubChem CID118208108
Molecular FormulaC17H13F7OS
Molecular Weight398.34 g/mol
Exact Mass398.06
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol
SMILESCc1cc(SCc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)ccc1F
InChIInChI=1S/C17H13F7OS/c1-10-8-13(6-7-14(10)18)26-9-11-2-4-12(5-3-11)15(25,16(19,20)21)17(22,23)24/h2-8,25H,9H2,1H3
InChIKeyRXTYLMYIABRUAC-UHFFFAOYSA-N
XLogP5.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
CID 118212096
US9771320, Example 10
CID 118212056
US9771320, Example 125
CID 118220706
Rac-1,1,1-trifluoro-2-(4-(2-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52941220
Rac-1,1,1-trifluoro-2-(4-(4-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52942397
1,1,1,3,3,3-Hexafluoro-2-(4-(p-tolylthio)phenyl)propan-2-ol
CID 52949995
US9771320, Example 128
CID 118220705
US9771320, Example 2
CID 118220742
1,1,1,3,3,3-Hexafluoro-2-(4-thiophen-2-ylphenyl)propan-2-ol
CID 102004321
US9771320, Example 130
CID 118220712
US9771320, Example 131
CID 118220759
1,1,1,3,3,3-Hexafluoro-2-[2-(4-methylphenyl)sulfinylphenyl]propan-2-ol
CID 337228

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol (CID 118208108) is 1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol is Cc1cc(SCc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)ccc1F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol?
The InChIKey is RXTYLMYIABRUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F7OS/c1-10-8-13(6-7-14(10)18)26-9-11-2-4-12(5-3-11)15(25,16(19,20)21)17(22,23)24/h2-8,25H,9H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol has a molecular weight of 398.34 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[(4-fluoro-3-methylphenyl)sulfanylmethyl]phenyl]propan-2-ol is sourced from PubChem (CID 118208108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).