3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol

C29H9F51OS3 — CID 19025902

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol
SMILESOCC(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H9F51OS3/c30-6(31,12(42,43)18(54,55)24(66,67)68)9(36,37)15(48,49)21(60,61)27(75,76)82-2-5(1-81,3-83-28(77,78)22(62,63)16(50,51)10(38,39)7(32,33)13(44,45)19(56,57)25(69,70)71)4-84-29(79,80)23(64,65)17(52,53)11(40,41)8(34,35)14(46,47)20(58,59)26(72,73)74/h81H,1-4H2
InChIKeyHVDCIMWSFLPFAG-UHFFFAOYSA-N
MW1438.49 g/mol
LogP18.07
Rot. Bonds28

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol (PubChem CID 19025902) has the molecular formula C29H9F51OS3 and a molecular weight of 1438.49 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol
PubChem CID19025902
Molecular FormulaC29H9F51OS3
Molecular Weight1438.49 g/mol
Exact Mass1437.90
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol
SMILESOCC(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H9F51OS3/c30-6(31,12(42,43)18(54,55)24(66,67)68)9(36,37)15(48,49)21(60,61)27(75,76)82-2-5(1-81,3-83-28(77,78)22(62,63)16(50,51)10(38,39)7(32,33)13(44,45)19(56,57)25(69,70)71)4-84-29(79,80)23(64,65)17(52,53)11(40,41)8(34,35)14(46,47)20(58,59)26(72,73)74/h81H,1-4H2
InChIKeyHVDCIMWSFLPFAG-UHFFFAOYSA-N
XLogP18.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001438.49
LogP ≤ 518.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol (CID 19025902) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol is OCC(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol?
The InChIKey is HVDCIMWSFLPFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H9F51OS3/c30-6(31,12(42,43)18(54,55)24(66,67)68)9(36,37)15(48,49)21(60,61)27(75,76)82-2-5(1-81,3-83-28(77,78)22(62,63)16(50,51)10(38,39)7(32,33)13(44,45)19(56,57)25(69,70)71)4-84-29(79,80)23(64,65)17(52,53)11(40,41)8(34,35)14(46,47)20(58,59)26(72,73)74/h81H,1-4H2.
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol has a molecular weight of 1438.49 g/mol, XLogP of 18.07, 28 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol is sourced from PubChem (CID 19025902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).