[(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene

C42H63FOS — CID 58409855

IUPAC[(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(C/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCF)Sc1ccccc1
InChIInChI=1S/C42H63FOS/c1-34(2)17-12-18-35(3)19-13-20-36(4)22-15-25-39(7)31-42(45-41-27-10-9-11-28-41)32-40(8)26-16-23-37(5)21-14-24-38(6)29-30-44-33-43/h9-11,17,19,21-22,26-29,31,42H,12-16,18,20,23-25,30,32-33H2,1-8H3/b35-19+,36-22+,37-21+,38-29+,39-31+,40-26+
InChIKeyCTSPWWDYRGWFMI-CVLDGELFSA-N
MW635.03 g/mol
LogP14.03
Rot. Bonds23

About [(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene

[(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene (PubChem CID 58409855) has the molecular formula C42H63FOS and a molecular weight of 635.03 g/mol. Its IUPAC name is [(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene
PubChem CID58409855
Molecular FormulaC42H63FOS
Molecular Weight635.03 g/mol
Exact Mass634.46
IUPAC Name[(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(C/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCF)Sc1ccccc1
InChIInChI=1S/C42H63FOS/c1-34(2)17-12-18-35(3)19-13-20-36(4)22-15-25-39(7)31-42(45-41-27-10-9-11-28-41)32-40(8)26-16-23-37(5)21-14-24-38(6)29-30-44-33-43/h9-11,17,19,21-22,26-29,31,42H,12-16,18,20,23-25,30,32-33H2,1-8H3/b35-19+,36-22+,37-21+,38-29+,39-31+,40-26+
InChIKeyCTSPWWDYRGWFMI-CVLDGELFSA-N
XLogP14.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.03
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene?
The IUPAC name of [(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene (CID 58409855) is [(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene.
What is the SMILES notation for [(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene?
The canonical SMILES for [(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(C/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCF)Sc1ccccc1.
What is the InChIKey of [(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene?
The InChIKey is CTSPWWDYRGWFMI-CVLDGELFSA-N. The full InChI is InChI=1S/C42H63FOS/c1-34(2)17-12-18-35(3)19-13-20-36(4)22-15-25-39(7)31-42(45-41-27-10-9-11-28-41)32-40(8)26-16-23-37(5)21-14-24-38(6)29-30-44-33-43/h9-11,17,19,21-22,26-29,31,42H,12-16,18,20,23-25,30,32-33H2,1-8H3/b35-19+,36-22+,37-21+,38-29+,39-31+,40-26+.
What are the key properties of [(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene?
[(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene has a molecular weight of 635.03 g/mol, XLogP of 14.03, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene is sourced from PubChem (CID 58409855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).