2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene

C14H13F7OS — CID 135024696

IUPAC2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene
SMILESC=Cc1cc(SC(F)(F)C(F)(F)C(F)(F)F)ccc1OC(C)C
InChIInChI=1S/C14H13F7OS/c1-4-9-7-10(5-6-11(9)22-8(2)3)23-14(20,21)12(15,16)13(17,18)19/h4-8H,1H2,2-3H3
InChIKeyRNJIAPJXASYCTM-UHFFFAOYSA-N
MW362.31 g/mol
LogP6.00
Rot. Bonds6

About 2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene

2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene (PubChem CID 135024696) has the molecular formula C14H13F7OS and a molecular weight of 362.31 g/mol. Its IUPAC name is 2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene.

Molecular Properties

Compound Name2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene
PubChem CID135024696
Molecular FormulaC14H13F7OS
Molecular Weight362.31 g/mol
Exact Mass362.06
IUPAC Name2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene
SMILESC=Cc1cc(SC(F)(F)C(F)(F)C(F)(F)F)ccc1OC(C)C
InChIInChI=1S/C14H13F7OS/c1-4-9-7-10(5-6-11(9)22-8(2)3)23-14(20,21)12(15,16)13(17,18)19/h4-8H,1H2,2-3H3
InChIKeyRNJIAPJXASYCTM-UHFFFAOYSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.31
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene?
The IUPAC name of 2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene (CID 135024696) is 2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene.
What is the SMILES notation for 2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene?
The canonical SMILES for 2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene is C=Cc1cc(SC(F)(F)C(F)(F)C(F)(F)F)ccc1OC(C)C.
What is the InChIKey of 2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene?
The InChIKey is RNJIAPJXASYCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F7OS/c1-4-9-7-10(5-6-11(9)22-8(2)3)23-14(20,21)12(15,16)13(17,18)19/h4-8H,1H2,2-3H3.
What are the key properties of 2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene?
2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene has a molecular weight of 362.31 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene is sourced from PubChem (CID 135024696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).