propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate

C12H15F9O2S — CID 123377359

IUPACpropan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate
SMILESCC(C)OC(=O)CSCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F9O2S/c1-7(2)23-8(22)6-24-5-3-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h7H,3-6H2,1-2H3
InChIKeyKIBSYNQNYTZRDH-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.92
Rot. Bonds9

About propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate

propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate (PubChem CID 123377359) has the molecular formula C12H15F9O2S and a molecular weight of 394.30 g/mol. Its IUPAC name is propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate
PubChem CID123377359
Molecular FormulaC12H15F9O2S
Molecular Weight394.30 g/mol
Exact Mass394.06
IUPAC Namepropan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate
SMILESCC(C)OC(=O)CSCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F9O2S/c1-7(2)23-8(22)6-24-5-3-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h7H,3-6H2,1-2H3
InChIKeyKIBSYNQNYTZRDH-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-butylsulfanylacetate
CID 60716789
propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate
CID 123726940
propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate
CID 143896644
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
CID 46945110
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)acetic acid
CID 163324099
methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate
CID 123894858
methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
CID 87339717
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
CID 87340048
1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 88503706
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate
CID 87341942
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid
CID 163324166

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate?
The IUPAC name of propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate (CID 123377359) is propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate.
What is the SMILES notation for propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate?
The canonical SMILES for propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate is CC(C)OC(=O)CSCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate?
The InChIKey is KIBSYNQNYTZRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F9O2S/c1-7(2)23-8(22)6-24-5-3-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h7H,3-6H2,1-2H3.
What are the key properties of propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate?
propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate has a molecular weight of 394.30 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate is sourced from PubChem (CID 123377359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).