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

C42H63FOS — CID 76779019

IUPAC[1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(CC(C)=CCCC(C)=CCCC(C)=CCOCF)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
InChIKeyCTSPWWDYRGWFMI-UHFFFAOYSA-N
MW635.03 g/mol
LogP14.03
Rot. Bonds23

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

[1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene (PubChem CID 76779019) has the molecular formula C42H63FOS and a molecular weight of 635.03 g/mol. Its IUPAC name is [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[1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene
PubChem CID76779019
Molecular FormulaC42H63FOS
Molecular Weight635.03 g/mol
Exact Mass634.46
IUPAC Name[1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(CC(C)=CCCC(C)=CCCC(C)=CCOCF)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
InChIKeyCTSPWWDYRGWFMI-UHFFFAOYSA-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'}

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Related Compounds

1-(1-Butoxyethylsulfanyl)-4-fluorobenzene
CID 101898093
[(E)-4-methoxybut-2-enyl]sulfanylbenzene
CID 177930234
[(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
1-Fluoro-4-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]benzene
CID 88239513
(4-Methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium
CID 140641926
5-Ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene
CID 142628606
5-Ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene
CID 142628612
1-Fluoro-4-[(1-methoxycyclohexa-2,4-dien-1-yl)methylsulfanyl]benzene
CID 150256500
3-Methyl-2-buten-1-yl 2-(phenylthio)acetate
CID 531222
(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dien-1-ol
CID 68259562
[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene
CID 10966576
tributyl-[(E)-3-methoxy-1-phenylsulfanylprop-1-enyl]stannane
CID 11975278

Frequently Asked Questions

What is the IUPAC name of [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 [1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene (CID 76779019) is [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 [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 [1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(CC(C)=CCCC(C)=CCCC(C)=CCOCF)Sc1ccccc1.
What is the InChIKey of [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-UHFFFAOYSA-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.
What are the key properties of [1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene?
[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 [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 76779019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).