2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C16H11BrF6OS — CID 118207846

IUPAC2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(CSc2cccc(Br)c2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H11BrF6OS/c17-12-2-1-3-13(8-12)25-9-10-4-6-11(7-5-10)14(24,15(18,19)20)16(21,22)23/h1-8,24H,9H2
InChIKeyXIPTVLSEIITMBS-UHFFFAOYSA-N
MW445.22 g/mol
LogP6.05
Rot. Bonds4

About 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118207846) has the molecular formula C16H11BrF6OS and a molecular weight of 445.22 g/mol. Its IUPAC name is 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118207846
Molecular FormulaC16H11BrF6OS
Molecular Weight445.22 g/mol
Exact Mass443.96
IUPAC Name2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(CSc2cccc(Br)c2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H11BrF6OS/c17-12-2-1-3-13(8-12)25-9-10-4-6-11(7-5-10)14(24,15(18,19)20)16(21,22)23/h1-8,24H,9H2
InChIKeyXIPTVLSEIITMBS-UHFFFAOYSA-N
XLogP6.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.22
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118207846) is 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1ccc(CSc2cccc(Br)c2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is XIPTVLSEIITMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF6OS/c17-12-2-1-3-13(8-12)25-9-10-4-6-11(7-5-10)14(24,15(18,19)20)16(21,22)23/h1-8,24H,9H2.
What are the key properties of 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 445.22 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118207846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).