octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate

C40H52O6S — CID 100989041

IUPACoctan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Sc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C40H52O6S/c1-4-6-8-10-11-12-13-14-16-30-44-35-24-20-34(21-25-35)40(43)47-37-28-22-33(23-29-37)39(42)46-36-26-18-32(19-27-36)38(41)45-31(3)17-15-9-7-5-2/h18-29,31H,4-17,30H2,1-3H3
InChIKeyNBSHAEDXZJOXCL-UHFFFAOYSA-N
MW660.92 g/mol
LogP11.26
Rot. Bonds22

About octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate

octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate (PubChem CID 100989041) has the molecular formula C40H52O6S and a molecular weight of 660.92 g/mol. Its IUPAC name is octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate.

Molecular Properties

Compound Nameoctan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate
PubChem CID100989041
Molecular FormulaC40H52O6S
Molecular Weight660.92 g/mol
Exact Mass660.35
IUPAC Nameoctan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Sc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C40H52O6S/c1-4-6-8-10-11-12-13-14-16-30-44-35-24-20-34(21-25-35)40(43)47-37-28-22-33(23-29-37)39(42)46-36-26-18-32(19-27-36)38(41)45-31(3)17-15-9-7-5-2/h18-29,31H,4-17,30H2,1-3H3
InChIKeyNBSHAEDXZJOXCL-UHFFFAOYSA-N
XLogP11.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.92
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
CID 139745345
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate
CID 102216565
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502
bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate
CID 101002932
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate?
The IUPAC name of octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate (CID 100989041) is octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate.
What is the SMILES notation for octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate?
The canonical SMILES for octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate is CCCCCCCCCCCOc1ccc(C(=O)Sc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate?
The InChIKey is NBSHAEDXZJOXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52O6S/c1-4-6-8-10-11-12-13-14-16-30-44-35-24-20-34(21-25-35)40(43)47-37-28-22-33(23-29-37)39(42)46-36-26-18-32(19-27-36)38(41)45-31(3)17-15-9-7-5-2/h18-29,31H,4-17,30H2,1-3H3.
What are the key properties of octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate?
octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate has a molecular weight of 660.92 g/mol, XLogP of 11.26, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate is sourced from PubChem (CID 100989041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).