(3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane

C8H8BrF5OS — CID 146327549

IUPAC(3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane
SMILESCCOc1ccc(S(F)(F)(F)(F)F)cc1Br
InChIInChI=1S/C8H8BrF5OS/c1-2-15-8-4-3-6(5-7(8)9)16(10,11,12,13)14/h3-5H,2H2,1H3
InChIKeyKTKFPNIIVUIILC-UHFFFAOYSA-N
MW327.11 g/mol
LogP5.51
Rot. Bonds3

About (3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane

(3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane (PubChem CID 146327549) has the molecular formula C8H8BrF5OS and a molecular weight of 327.11 g/mol. Its IUPAC name is (3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name(3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane
PubChem CID146327549
Molecular FormulaC8H8BrF5OS
Molecular Weight327.11 g/mol
Exact Mass325.94
IUPAC Name(3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane
SMILESCCOc1ccc(S(F)(F)(F)(F)F)cc1Br
InChIInChI=1S/C8H8BrF5OS/c1-2-15-8-4-3-6(5-7(8)9)16(10,11,12,13)14/h3-5H,2H2,1H3
InChIKeyKTKFPNIIVUIILC-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.11
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
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CID 104661505
3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide
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2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
1-(3-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 17157575
N-[(E)-(3-bromo-4-ethoxyphenyl)methylideneamino]-N-methylmethanamine
CID 110507418
2-bromo-1-ethoxy-4-pentylbenzene
CID 171368096
(3-bromo-4-ethoxyphenyl)-(2-bromo-5-fluorophenyl)methanamine
CID 104657309
2-bromo-4-[chloro-(4-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661595
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 104657289
(3-bromo-4-ethoxyphenyl)-(2,4-difluorophenyl)methanamine
CID 104657273

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane?
The IUPAC name of (3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane (CID 146327549) is (3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane.
What is the SMILES notation for (3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane?
The canonical SMILES for (3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane is CCOc1ccc(S(F)(F)(F)(F)F)cc1Br.
What is the InChIKey of (3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane?
The InChIKey is KTKFPNIIVUIILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF5OS/c1-2-15-8-4-3-6(5-7(8)9)16(10,11,12,13)14/h3-5H,2H2,1H3.
What are the key properties of (3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane?
(3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane has a molecular weight of 327.11 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-ethoxyphenyl)-pentafluoro-λ6-sulfane is sourced from PubChem (CID 146327549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).