2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate

C10H6F16O4S — CID 148576735

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate
SMILESCOS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C10H6F16O4S/c1-29-31(27,28)30-2-4(13,14)6(17,18)8(21,22)10(25,26)9(23,24)7(19,20)5(15,16)3(11)12/h3H,2H2,1H3
InChIKeyMXYDSYOPTWNWCB-UHFFFAOYSA-N
MW526.19 g/mol
LogP4.61
Rot. Bonds11

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate (PubChem CID 148576735) has the molecular formula C10H6F16O4S and a molecular weight of 526.19 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate
PubChem CID148576735
Molecular FormulaC10H6F16O4S
Molecular Weight526.19 g/mol
Exact Mass525.97
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate
SMILESCOS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C10H6F16O4S/c1-29-31(27,28)30-2-4(13,14)6(17,18)8(21,22)10(25,26)9(23,24)7(19,20)5(15,16)3(11)12/h3H,2H2,1H3
InChIKeyMXYDSYOPTWNWCB-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.19
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate with MolForge

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy(trifluoro)-lambda4-sulfane
CID 12653219
CID 58700662
CID 58700662
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy(trimethyl)silane
CID 14981318
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
CID 99769595
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
CID 73182527
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorododecane
CID 163290372
sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate
CID 23669128
azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate)
CID 165364093
CID 16557800
CID 16557800

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate (CID 148576735) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate is COS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate?
The InChIKey is MXYDSYOPTWNWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F16O4S/c1-29-31(27,28)30-2-4(13,14)6(17,18)8(21,22)10(25,26)9(23,24)7(19,20)5(15,16)3(11)12/h3H,2H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate has a molecular weight of 526.19 g/mol, XLogP of 4.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate is sourced from PubChem (CID 148576735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).