2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene

C41H42F34OS2 — CID 58027762

IUPAC2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene
SMILESCCCCCCCCCCCCOc1c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CSCCC(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/C41H42F34OS2/c1-3-4-5-6-7-8-9-10-11-12-15-76-25-22(2)18-23(20-77-16-13-26(42,43)28(46,47)30(50,51)32(54,55)34(58,59)36(62,63)38(66,67)40(70,71)72)19-24(25)21-78-17-14-27(44,45)29(48,49)31(52,53)33(56,57)35(60,61)37(64,65)39(68,69)41(73,74)75/h18-19H,3-17,20-21H2,1-2H3
InChIKeyOGVFQXKBJLZMDX-UHFFFAOYSA-N
MW1260.85 g/mol
LogP19.56
Rot. Bonds34

About 2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene

2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene (PubChem CID 58027762) has the molecular formula C41H42F34OS2 and a molecular weight of 1260.85 g/mol. Its IUPAC name is 2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene.

Molecular Properties

Compound Name2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene
PubChem CID58027762
Molecular FormulaC41H42F34OS2
Molecular Weight1260.85 g/mol
Exact Mass1260.21
IUPAC Name2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene
SMILESCCCCCCCCCCCCOc1c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CSCCC(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/C41H42F34OS2/c1-3-4-5-6-7-8-9-10-11-12-15-76-25-22(2)18-23(20-77-16-13-26(42,43)28(46,47)30(50,51)32(54,55)34(58,59)36(62,63)38(66,67)40(70,71)72)19-24(25)21-78-17-14-27(44,45)29(48,49)31(52,53)33(56,57)35(60,61)37(64,65)39(68,69)41(73,74)75/h18-19H,3-17,20-21H2,1-2H3
InChIKeyOGVFQXKBJLZMDX-UHFFFAOYSA-N
XLogP19.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001260.85
LogP ≤ 519.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene?
The IUPAC name of 2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene (CID 58027762) is 2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene.
What is the SMILES notation for 2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene?
The canonical SMILES for 2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene is CCCCCCCCCCCCOc1c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CSCCC(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 2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene?
The InChIKey is OGVFQXKBJLZMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F34OS2/c1-3-4-5-6-7-8-9-10-11-12-15-76-25-22(2)18-23(20-77-16-13-26(42,43)28(46,47)30(50,51)32(54,55)34(58,59)36(62,63)38(66,67)40(70,71)72)19-24(25)21-78-17-14-27(44,45)29(48,49)31(52,53)33(56,57)35(60,61)37(64,65)39(68,69)41(73,74)75/h18-19H,3-17,20-21H2,1-2H3.
What are the key properties of 2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene?
2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene has a molecular weight of 1260.85 g/mol, XLogP of 19.56, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene is sourced from PubChem (CID 58027762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).