10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate

C75H126O7S — CID 102197431

IUPAC10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(C(=O)OCCCCCCCCCCOc2ccc(-c3ccc(OCCCCCCCCCCS)cc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C75H126O7S/c1-4-7-10-13-16-19-22-31-38-45-60-79-72-65-69(66-73(80-61-46-39-32-23-20-17-14-11-8-5-2)74(72)81-62-47-40-33-24-21-18-15-12-9-6-3)75(76)82-63-48-41-34-26-25-29-36-43-58-77-70-54-50-67(51-55-70)68-52-56-71(57-53-68)78-59-44-37-30-27-28-35-42-49-64-83/h50-57,65-66,83H,4-49,58-64H2,1-3H3
InChIKeyQCNHVESUDLVMNP-UHFFFAOYSA-N
MW1171.89 g/mol
LogP24.04
Rot. Bonds61

About 10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate

10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate (PubChem CID 102197431) has the molecular formula C75H126O7S and a molecular weight of 1171.89 g/mol. Its IUPAC name is 10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate.

Molecular Properties

Compound Name10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate
PubChem CID102197431
Molecular FormulaC75H126O7S
Molecular Weight1171.89 g/mol
Exact Mass1170.92
IUPAC Name10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(C(=O)OCCCCCCCCCCOc2ccc(-c3ccc(OCCCCCCCCCCS)cc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C75H126O7S/c1-4-7-10-13-16-19-22-31-38-45-60-79-72-65-69(66-73(80-61-46-39-32-23-20-17-14-11-8-5-2)74(72)81-62-47-40-33-24-21-18-15-12-9-6-3)75(76)82-63-48-41-34-26-25-29-36-43-58-77-70-54-50-67(51-55-70)68-52-56-71(57-53-68)78-59-44-37-30-27-28-35-42-49-64-83/h50-57,65-66,83H,4-49,58-64H2,1-3H3
InChIKeyQCNHVESUDLVMNP-UHFFFAOYSA-N
XLogP24.04
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds61
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.89
LogP ≤ 524.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate
CID 102197432
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 102089189
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
[7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate
CID 101334700
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
CID 10395776
4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate
CID 145295362
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
11-[3,4,5-tris[11-[4-(3-fluoro-4-octoxyphenyl)benzoyl]oxyundecoxy]benzoyl]oxyundecylphosphonic acid
CID 102292796
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate?
The IUPAC name of 10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate (CID 102197431) is 10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate.
What is the SMILES notation for 10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate?
The canonical SMILES for 10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate is CCCCCCCCCCCCOc1cc(C(=O)OCCCCCCCCCCOc2ccc(-c3ccc(OCCCCCCCCCCS)cc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate?
The InChIKey is QCNHVESUDLVMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H126O7S/c1-4-7-10-13-16-19-22-31-38-45-60-79-72-65-69(66-73(80-61-46-39-32-23-20-17-14-11-8-5-2)74(72)81-62-47-40-33-24-21-18-15-12-9-6-3)75(76)82-63-48-41-34-26-25-29-36-43-58-77-70-54-50-67(51-55-70)68-52-56-71(57-53-68)78-59-44-37-30-27-28-35-42-49-64-83/h50-57,65-66,83H,4-49,58-64H2,1-3H3.
What are the key properties of 10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate?
10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate has a molecular weight of 1171.89 g/mol, XLogP of 24.04, 61 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate is sourced from PubChem (CID 102197431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).