4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol

C14H12F18O5S2 — CID 88964887

IUPAC4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol
SMILESCC(C)C(O)CC(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F18O5S2/c1-4(2)5(33)3-6(38(34,35)13(29,30)9(19,20)7(15,16)11(23,24)25)39(36,37)14(31,32)10(21,22)8(17,18)12(26,27)28/h4-6,33H,3H2,1-2H3
InChIKeySHHKEJNGLSQNKN-UHFFFAOYSA-N
MW666.34 g/mol
LogP5.40
Rot. Bonds11

About 4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol

4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol (PubChem CID 88964887) has the molecular formula C14H12F18O5S2 and a molecular weight of 666.34 g/mol. Its IUPAC name is 4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol.

Molecular Properties

Compound Name4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol
PubChem CID88964887
Molecular FormulaC14H12F18O5S2
Molecular Weight666.34 g/mol
Exact Mass665.98
IUPAC Name4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol
SMILESCC(C)C(O)CC(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F18O5S2/c1-4(2)5(33)3-6(38(34,35)13(29,30)9(19,20)7(15,16)11(23,24)25)39(36,37)14(31,32)10(21,22)8(17,18)12(26,27)28/h4-6,33H,3H2,1-2H3
InChIKeySHHKEJNGLSQNKN-UHFFFAOYSA-N
XLogP5.40
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.34
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol?
The IUPAC name of 4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol (CID 88964887) is 4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol.
What is the SMILES notation for 4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol?
The canonical SMILES for 4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol is CC(C)C(O)CC(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol?
The InChIKey is SHHKEJNGLSQNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F18O5S2/c1-4(2)5(33)3-6(38(34,35)13(29,30)9(19,20)7(15,16)11(23,24)25)39(36,37)14(31,32)10(21,22)8(17,18)12(26,27)28/h4-6,33H,3H2,1-2H3.
What are the key properties of 4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol?
4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol has a molecular weight of 666.34 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol is sourced from PubChem (CID 88964887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).