(E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid

C15H8F6O2S2 — CID 138977384

IUPAC(E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid
SMILESO=C(O)/C(SC(F)(F)F)=C(\SC(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C15H8F6O2S2/c16-14(17,18)24-11(12(13(22)23)25-15(19,20)21)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,22,23)/b12-11+
InChIKeyAAQJDYXGXWIBGW-VAWYXSNFSA-N
MW398.35 g/mol
LogP6.10
Rot. Bonds4

About (E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid

(E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid (PubChem CID 138977384) has the molecular formula C15H8F6O2S2 and a molecular weight of 398.35 g/mol. Its IUPAC name is (E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid
PubChem CID138977384
Molecular FormulaC15H8F6O2S2
Molecular Weight398.35 g/mol
Exact Mass397.99
IUPAC Name(E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid
SMILESO=C(O)/C(SC(F)(F)F)=C(\SC(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C15H8F6O2S2/c16-14(17,18)24-11(12(13(22)23)25-15(19,20)21)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,22,23)/b12-11+
InChIKeyAAQJDYXGXWIBGW-VAWYXSNFSA-N
XLogP6.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.35
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid?
The IUPAC name of (E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid (CID 138977384) is (E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid is O=C(O)/C(SC(F)(F)F)=C(\SC(F)(F)F)c1cccc2ccccc12.
What is the InChIKey of (E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid?
The InChIKey is AAQJDYXGXWIBGW-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H8F6O2S2/c16-14(17,18)24-11(12(13(22)23)25-15(19,20)21)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,22,23)/b12-11+.
What are the key properties of (E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid?
(E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid has a molecular weight of 398.35 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-naphthalen-1-yl-2,3-bis(trifluoromethylsulfanyl)prop-2-enoic acid is sourced from PubChem (CID 138977384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).