2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde

C14H8F20OS2 — CID 88644276

IUPAC2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde
SMILESO=CC(SC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F20OS2/c15-4(1-7(17,18)9(21,22)11(25,26)13(29,30)31)36-6(3-35)37-5(16)2-8(19,20)10(23,24)12(27,28)14(32,33)34/h3-6H,1-2H2
InChIKeyICONISFAPXQHSI-UHFFFAOYSA-N
MW636.31 g/mol
LogP8.29
Rot. Bonds13

About 2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde

2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde (PubChem CID 88644276) has the molecular formula C14H8F20OS2 and a molecular weight of 636.31 g/mol. Its IUPAC name is 2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde.

Molecular Properties

Compound Name2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde
PubChem CID88644276
Molecular FormulaC14H8F20OS2
Molecular Weight636.31 g/mol
Exact Mass635.97
IUPAC Name2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde
SMILESO=CC(SC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F20OS2/c15-4(1-7(17,18)9(21,22)11(25,26)13(29,30)31)36-6(3-35)37-5(16)2-8(19,20)10(23,24)12(27,28)14(32,33)34/h3-6H,1-2H2
InChIKeyICONISFAPXQHSI-UHFFFAOYSA-N
XLogP8.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.31
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol
CID 88793446
3,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol
CID 88797702
CID 123910850
CID 123910850
2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-heptadecafluoroundecanal
CID 19812630
4,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)heptanedioic acid
CID 88786931
1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-iodooctane
CID 88505098
2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide
CID 88801568
bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate
CID 88844372
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-methyltridecane
CID 59685379
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-nonatriacontafluoro-21-methyldocosane
CID 58527537
2-(difluoromethyl)-4,4,4-trifluorobutanal
CID 84767037
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tetratriacontafluoro-10,15-diiodotetracosane
CID 138396333

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde?
The IUPAC name of 2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde (CID 88644276) is 2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde.
What is the SMILES notation for 2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde?
The canonical SMILES for 2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde is O=CC(SC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde?
The InChIKey is ICONISFAPXQHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F20OS2/c15-4(1-7(17,18)9(21,22)11(25,26)13(29,30)31)36-6(3-35)37-5(16)2-8(19,20)10(23,24)12(27,28)14(32,33)34/h3-6H,1-2H2.
What are the key properties of 2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde?
2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde has a molecular weight of 636.31 g/mol, XLogP of 8.29, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde is sourced from PubChem (CID 88644276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).