1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene

C9H3Br2F7S — CID 23123877

IUPAC1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene
SMILESFC(F)(F)C(F)(Sc1cc(Br)cc(Br)c1)C(F)(F)F
InChIInChI=1S/C9H3Br2F7S/c10-4-1-5(11)3-6(2-4)19-7(12,8(13,14)15)9(16,17)18/h1-3H
InChIKeySUVOPNMQUGBHNQ-UHFFFAOYSA-N
MW435.98 g/mol
LogP6.09
Rot. Bonds2

About 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene

1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene (PubChem CID 23123877) has the molecular formula C9H3Br2F7S and a molecular weight of 435.98 g/mol. Its IUPAC name is 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene
PubChem CID23123877
Molecular FormulaC9H3Br2F7S
Molecular Weight435.98 g/mol
Exact Mass433.82
IUPAC Name1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene
SMILESFC(F)(F)C(F)(Sc1cc(Br)cc(Br)c1)C(F)(F)F
InChIInChI=1S/C9H3Br2F7S/c10-4-1-5(11)3-6(2-4)19-7(12,8(13,14)15)9(16,17)18/h1-3H
InChIKeySUVOPNMQUGBHNQ-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.98
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene?
The IUPAC name of 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene (CID 23123877) is 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene.
What is the SMILES notation for 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene?
The canonical SMILES for 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene is FC(F)(F)C(F)(Sc1cc(Br)cc(Br)c1)C(F)(F)F.
What is the InChIKey of 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene?
The InChIKey is SUVOPNMQUGBHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Br2F7S/c10-4-1-5(11)3-6(2-4)19-7(12,8(13,14)15)9(16,17)18/h1-3H.
What are the key properties of 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene?
1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene has a molecular weight of 435.98 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene is sourced from PubChem (CID 23123877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).