2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium

C30H29F2O3S+ — CID 158199845

IUPAC2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium
SMILESC=C(C)C(=O)OCCOC1C=CC=CC1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H14F2O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)11(15)17-8-7-16-10-5-3-4-6-12(10,13)14/h1-15H;3-6,10H,1,7-8H2,2H3/q+1;
InChIKeyGAUHMQPSMWQGJA-UHFFFAOYSA-N
MW507.62 g/mol
LogP7.03
Rot. Bonds8

About 2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium

2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium (PubChem CID 158199845) has the molecular formula C30H29F2O3S+ and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium.

Molecular Properties

Compound Name2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium
PubChem CID158199845
Molecular FormulaC30H29F2O3S+
Molecular Weight507.62 g/mol
Exact Mass507.18
IUPAC Name2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium
SMILESC=C(C)C(=O)OCCOC1C=CC=CC1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H14F2O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)11(15)17-8-7-16-10-5-3-4-6-12(10,13)14/h1-15H;3-6,10H,1,7-8H2,2H3/q+1;
InChIKeyGAUHMQPSMWQGJA-UHFFFAOYSA-N
XLogP7.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium?
The IUPAC name of 2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium (CID 158199845) is 2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium.
What is the SMILES notation for 2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium?
The canonical SMILES for 2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium is C=C(C)C(=O)OCCOC1C=CC=CC1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium?
The InChIKey is GAUHMQPSMWQGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C12H14F2O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)11(15)17-8-7-16-10-5-3-4-6-12(10,13)14/h1-15H;3-6,10H,1,7-8H2,2H3/q+1;.
What are the key properties of 2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium?
2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium has a molecular weight of 507.62 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate;triphenylsulfanium is sourced from PubChem (CID 158199845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).