1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate

C23H16F33O12S3-3 — CID 159714658

IUPAC1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)OS(=O)(=O)[O-].CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)[O-].CC(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)[O-]
InChIInChI=1S/C10H8F14O4S.C8H7F11O4S.C5H4F8O4S/c1-3(11)6(15,16)4(12)7(17,18)9(21,22)10(23,24)8(19,20)5(13,14)2-28-29(25,26)27;1-3(9)5(12,13)7(16,17)8(18,19)6(14,15)4(10,11)2-23-24(20,21)22;1-2(6,7)3(8,9)4(10,11)5(12,13)17-18(14,15)16/h3-4H,2H2,1H3,(H,25,26,27);3H,2H2,1H3,(H,20,21,22);1H3,(H,14,15,16)/p-3
InChIKeyMZGWBMWUKHCJNC-UHFFFAOYSA-K
MW1207.50 g/mol
LogP8.95
Rot. Bonds23

About 1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate

1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate (PubChem CID 159714658) has the molecular formula C23H16F33O12S3-3 and a molecular weight of 1207.50 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate
PubChem CID159714658
Molecular FormulaC23H16F33O12S3-3
Molecular Weight1207.50 g/mol
Exact Mass1206.93
IUPAC Name1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)OS(=O)(=O)[O-].CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)[O-].CC(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)[O-]
InChIInChI=1S/C10H8F14O4S.C8H7F11O4S.C5H4F8O4S/c1-3(11)6(15,16)4(12)7(17,18)9(21,22)10(23,24)8(19,20)5(13,14)2-28-29(25,26)27;1-3(9)5(12,13)7(16,17)8(18,19)6(14,15)4(10,11)2-23-24(20,21)22;1-2(6,7)3(8,9)4(10,11)5(12,13)17-18(14,15)16/h3-4H,2H2,1H3,(H,25,26,27);3H,2H2,1H3,(H,20,21,22);1H3,(H,14,15,16)/p-3
InChIKeyMZGWBMWUKHCJNC-UHFFFAOYSA-K
XLogP8.95
TPSA199.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.50
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate (CID 159714658) is 1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)OS(=O)(=O)[O-].CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)[O-].CC(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)[O-].
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate?
The InChIKey is MZGWBMWUKHCJNC-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H8F14O4S.C8H7F11O4S.C5H4F8O4S/c1-3(11)6(15,16)4(12)7(17,18)9(21,22)10(23,24)8(19,20)5(13,14)2-28-29(25,26)27;1-3(9)5(12,13)7(16,17)8(18,19)6(14,15)4(10,11)2-23-24(20,21)22;1-2(6,7)3(8,9)4(10,11)5(12,13)17-18(14,15)16/h3-4H,2H2,1H3,(H,25,26,27);3H,2H2,1H3,(H,20,21,22);1H3,(H,14,15,16)/p-3.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate?
1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate has a molecular weight of 1207.50 g/mol, XLogP of 8.95, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate is sourced from PubChem (CID 159714658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).