(1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol

C14H12BrF5OS — CID 135031379

IUPAC(1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol
SMILESO[C@@H](Cc1ccc(S(F)(F)(F)(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrF5OS/c15-12-5-3-11(4-6-12)14(21)9-10-1-7-13(8-2-10)22(16,17,18,19)20/h1-8,14,21H,9H2/t14-/m0/s1
InChIKeySCBVJDGYZQTXAX-AWEZNQCLSA-N
MW403.21 g/mol
LogP6.38
Rot. Bonds4

About (1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol

(1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol (PubChem CID 135031379) has the molecular formula C14H12BrF5OS and a molecular weight of 403.21 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol
PubChem CID135031379
Molecular FormulaC14H12BrF5OS
Molecular Weight403.21 g/mol
Exact Mass401.97
IUPAC Name(1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol
SMILESO[C@@H](Cc1ccc(S(F)(F)(F)(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrF5OS/c15-12-5-3-11(4-6-12)14(21)9-10-1-7-13(8-2-10)22(16,17,18,19)20/h1-8,14,21H,9H2/t14-/m0/s1
InChIKeySCBVJDGYZQTXAX-AWEZNQCLSA-N
XLogP6.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.21
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

p-Bromobenzhydryl alcohol
CID 98221
1-(4-Bromophenyl)-2-phenylethan-1-ol
CID 10858776
(Perfluorobutyl)-4-bromophenylmethanol
CID 46217842
(4-Bromophenyl)(4-fluorophenyl)methanol
CID 13354004
(r)-(4-Bromophenyl)(phenyl)methanol
CID 778573
(1R,3R)-1,3-bis(4-bromophenyl)-2,2-difluoropropane-1,3-diol
CID 12982381
2-(4-Bromophenyl)-2,2-difluoro-1-phenylethanol
CID 150300967
4,4'-Dibromobenzhydrol
CID 520429
(4-Bromo-phenyl)-(2,3,4,5,6-pentafluoro-phenyl)-methanol
CID 3478698
(R)-(4-bromophenyl)-(4-fluorophenyl)methanol
CID 93312167
(1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol
CID 134967923
(1S)-2-[3-(pentafluoro-lambda6-sulfanyl)phenyl]-1-phenylethanol
CID 135031374

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol?
The IUPAC name of (1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol (CID 135031379) is (1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol?
The canonical SMILES for (1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol is O[C@@H](Cc1ccc(S(F)(F)(F)(F)F)cc1)c1ccc(Br)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol?
The InChIKey is SCBVJDGYZQTXAX-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H12BrF5OS/c15-12-5-3-11(4-6-12)14(21)9-10-1-7-13(8-2-10)22(16,17,18,19)20/h1-8,14,21H,9H2/t14-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol?
(1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol has a molecular weight of 403.21 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethanol is sourced from PubChem (CID 135031379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).