bis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate

C60H72F2O8S2 — CID 101002937

IUPACbis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCOc1ccc(C(=O)Sc2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(SC(=O)c5ccc(OCCCCCCCCCCCCC)c(F)c5)cc4)c3)cc2)cc1F
InChIInChI=1S/C60H72F2O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-40-67-55-38-28-47(43-53(55)61)59(65)71-51-34-30-49(31-35-51)69-57(63)45-26-25-27-46(42-45)58(64)70-50-32-36-52(37-33-50)72-60(66)48-29-39-56(54(62)44-48)68-41-24-22-20-18-16-14-12-10-8-6-4-2/h25-39,42-44H,3-24,40-41H2,1-2H3
InChIKeyUKERFESNWLJHER-UHFFFAOYSA-N
MW1023.36 g/mol
LogP17.65
Rot. Bonds34

About bis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate

bis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate (PubChem CID 101002937) has the molecular formula C60H72F2O8S2 and a molecular weight of 1023.36 g/mol. Its IUPAC name is bis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate
PubChem CID101002937
Molecular FormulaC60H72F2O8S2
Molecular Weight1023.36 g/mol
Exact Mass1022.46
IUPAC Namebis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCOc1ccc(C(=O)Sc2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(SC(=O)c5ccc(OCCCCCCCCCCCCC)c(F)c5)cc4)c3)cc2)cc1F
InChIInChI=1S/C60H72F2O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-40-67-55-38-28-47(43-53(55)61)59(65)71-51-34-30-49(31-35-51)69-57(63)45-26-25-27-46(42-45)58(64)70-50-32-36-52(37-33-50)72-60(66)48-29-39-56(54(62)44-48)68-41-24-22-20-18-16-14-12-10-8-6-4-2/h25-39,42-44H,3-24,40-41H2,1-2H3
InChIKeyUKERFESNWLJHER-UHFFFAOYSA-N
XLogP17.65
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.36
LogP ≤ 517.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate
CID 101002932
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate
CID 102274779
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102090337
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159

Frequently Asked Questions

What is the IUPAC name of bis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate (CID 101002937) is bis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate is CCCCCCCCCCCCCOc1ccc(C(=O)Sc2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(SC(=O)c5ccc(OCCCCCCCCCCCCC)c(F)c5)cc4)c3)cc2)cc1F.
What is the InChIKey of bis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate?
The InChIKey is UKERFESNWLJHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72F2O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-40-67-55-38-28-47(43-53(55)61)59(65)71-51-34-30-49(31-35-51)69-57(63)45-26-25-27-46(42-45)58(64)70-50-32-36-52(37-33-50)72-60(66)48-29-39-56(54(62)44-48)68-41-24-22-20-18-16-14-12-10-8-6-4-2/h25-39,42-44H,3-24,40-41H2,1-2H3.
What are the key properties of bis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate?
bis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate has a molecular weight of 1023.36 g/mol, XLogP of 17.65, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(3-fluoro-4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 101002937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).