bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium

C20H30F6N2O7PS4+ — CID 87529317

IUPACbis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium
SMILESCCOC(=S)SC(CO[P+](=O)OCC(CC(NC(C)=O)C(F)(F)F)SC(=S)OCC)CC(NC(C)=O)C(F)(F)F
InChIInChI=1S/C20H29F6N2O7PS4/c1-5-32-17(37)39-13(7-15(19(21,22)23)27-11(3)29)9-34-36(31)35-10-14(40-18(38)33-6-2)8-16(20(24,25)26)28-12(4)30/h13-16H,5-10H2,1-4H3,(H-,27,28,29,30)/p+1
InChIKeyJVGIQOBBMKTWEY-UHFFFAOYSA-O
MW683.70 g/mol
LogP5.44
Rot. Bonds16

About bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium

bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium (PubChem CID 87529317) has the molecular formula C20H30F6N2O7PS4+ and a molecular weight of 683.70 g/mol. Its IUPAC name is bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium.

Molecular Properties

Compound Namebis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium
PubChem CID87529317
Molecular FormulaC20H30F6N2O7PS4+
Molecular Weight683.70 g/mol
Exact Mass683.06
IUPAC Namebis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium
SMILESCCOC(=S)SC(CO[P+](=O)OCC(CC(NC(C)=O)C(F)(F)F)SC(=S)OCC)CC(NC(C)=O)C(F)(F)F
InChIInChI=1S/C20H29F6N2O7PS4/c1-5-32-17(37)39-13(7-15(19(21,22)23)27-11(3)29)9-34-36(31)35-10-14(40-18(38)33-6-2)8-16(20(24,25)26)28-12(4)30/h13-16H,5-10H2,1-4H3,(H-,27,28,29,30)/p+1
InChIKeyJVGIQOBBMKTWEY-UHFFFAOYSA-O
XLogP5.44
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.70
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium?
The IUPAC name of bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium (CID 87529317) is bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium.
What is the SMILES notation for bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium?
The canonical SMILES for bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium is CCOC(=S)SC(CO[P+](=O)OCC(CC(NC(C)=O)C(F)(F)F)SC(=S)OCC)CC(NC(C)=O)C(F)(F)F.
What is the InChIKey of bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium?
The InChIKey is JVGIQOBBMKTWEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29F6N2O7PS4/c1-5-32-17(37)39-13(7-15(19(21,22)23)27-11(3)29)9-34-36(31)35-10-14(40-18(38)33-6-2)8-16(20(24,25)26)28-12(4)30/h13-16H,5-10H2,1-4H3,(H-,27,28,29,30)/p+1.
What are the key properties of bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium?
bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium has a molecular weight of 683.70 g/mol, XLogP of 5.44, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium is sourced from PubChem (CID 87529317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).