3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)

C187H178F12O20S6+6 — CID 160840757

IUPAC3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)
SMILESCC(OC(=O)C1C2CCC(C2)C1OC=O)C(C)(F)F.CC(OC(=O)C1CCCCC1OC=O)C(C)(F)F.CC(OC(=O)c1ccc(C(=O)O)cc1)C(C)(F)F.CC(OC(=O)c1ccc2ccccc2c1)C(C)(F)F.CC(OC(=O)c1cccc2ccccc12)C(C)(F)F.CC(OC(=O)c1ccccc1OC=O)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/6C18H15S.2C15H14F2O2.C13H18F2O4.C12H12F2O4.C12H18F2O4.C12H12F2O4/c6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(15(2,16)17)19-14(18)13-9-5-7-11-6-3-4-8-12(11)13;1-10(15(2,16)17)19-14(18)13-8-7-11-5-3-4-6-12(11)9-13;1-7(13(2,14)15)19-12(17)10-8-3-4-9(5-8)11(10)18-6-16;1-7(12(2,13)14)18-11(17)9-5-3-8(4-6-9)10(15)16;2*1-8(12(2,13)14)18-11(16)9-5-3-4-6-10(9)17-7-15/h6*1-15H;2*3-10H,1-2H3;6-11H,3-5H2,1-2H3;3-7H,1-2H3,(H,15,16);7-10H,3-6H2,1-2H3;3-8H,1-2H3/q6*+1;;;;;;
InChIKeySHZNCIVCMQDYOZ-UHFFFAOYSA-N
MW3165.84 g/mol
LogP46.25
Rot. Bonds43

About 3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)

3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) (PubChem CID 160840757) has the molecular formula C187H178F12O20S6+6 and a molecular weight of 3165.84 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium).

Molecular Properties

Compound Name3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)
PubChem CID160840757
Molecular FormulaC187H178F12O20S6+6
Molecular Weight3165.84 g/mol
Exact Mass3163.10
IUPAC Name3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)
SMILESCC(OC(=O)C1C2CCC(C2)C1OC=O)C(C)(F)F.CC(OC(=O)C1CCCCC1OC=O)C(C)(F)F.CC(OC(=O)c1ccc(C(=O)O)cc1)C(C)(F)F.CC(OC(=O)c1ccc2ccccc2c1)C(C)(F)F.CC(OC(=O)c1cccc2ccccc12)C(C)(F)F.CC(OC(=O)c1ccccc1OC=O)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/6C18H15S.2C15H14F2O2.C13H18F2O4.C12H12F2O4.C12H18F2O4.C12H12F2O4/c6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(15(2,16)17)19-14(18)13-9-5-7-11-6-3-4-8-12(11)13;1-10(15(2,16)17)19-14(18)13-8-7-11-5-3-4-6-12(11)9-13;1-7(13(2,14)15)19-12(17)10-8-3-4-9(5-8)11(10)18-6-16;1-7(12(2,13)14)18-11(17)9-5-3-8(4-6-9)10(15)16;2*1-8(12(2,13)14)18-11(16)9-5-3-4-6-10(9)17-7-15/h6*1-15H;2*3-10H,1-2H3;6-11H,3-5H2,1-2H3;3-7H,1-2H3,(H,15,16);7-10H,3-6H2,1-2H3;3-8H,1-2H3/q6*+1;;;;;;
InChIKeySHZNCIVCMQDYOZ-UHFFFAOYSA-N
XLogP46.25
TPSA274.00 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds43
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003165.84
LogP ≤ 546.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)?
The IUPAC name of 3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) (CID 160840757) is 3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium).
What is the SMILES notation for 3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)?
The canonical SMILES for 3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) is CC(OC(=O)C1C2CCC(C2)C1OC=O)C(C)(F)F.CC(OC(=O)C1CCCCC1OC=O)C(C)(F)F.CC(OC(=O)c1ccc(C(=O)O)cc1)C(C)(F)F.CC(OC(=O)c1ccc2ccccc2c1)C(C)(F)F.CC(OC(=O)c1cccc2ccccc12)C(C)(F)F.CC(OC(=O)c1ccccc1OC=O)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)?
The InChIKey is SHZNCIVCMQDYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/6C18H15S.2C15H14F2O2.C13H18F2O4.C12H12F2O4.C12H18F2O4.C12H12F2O4/c6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(15(2,16)17)19-14(18)13-9-5-7-11-6-3-4-8-12(11)13;1-10(15(2,16)17)19-14(18)13-8-7-11-5-3-4-6-12(11)9-13;1-7(13(2,14)15)19-12(17)10-8-3-4-9(5-8)11(10)18-6-16;1-7(12(2,13)14)18-11(17)9-5-3-8(4-6-9)10(15)16;2*1-8(12(2,13)14)18-11(16)9-5-3-4-6-10(9)17-7-15/h6*1-15H;2*3-10H,1-2H3;6-11H,3-5H2,1-2H3;3-7H,1-2H3,(H,15,16);7-10H,3-6H2,1-2H3;3-8H,1-2H3/q6*+1;;;;;;.
What are the key properties of 3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)?
3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) has a molecular weight of 3165.84 g/mol, XLogP of 46.25, 43 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) is sourced from PubChem (CID 160840757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).