(4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate

C38H49FO5S — CID 67763194

IUPAC(4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OSc3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)cc1F
InChIInChI=1S/C38H49FO5S/c1-4-6-8-10-11-12-13-15-27-42-36-26-23-33(28-35(36)39)30-17-19-32(20-18-30)38(41)44-45-34-24-21-31(22-25-34)37(40)43-29(3)16-14-9-7-5-2/h17-26,28-29H,4-16,27H2,1-3H3
InChIKeyIOXLCUDPLDOQRM-UHFFFAOYSA-N
MW636.87 g/mol
LogP11.39
Rot. Bonds21

About (4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate

(4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate (PubChem CID 67763194) has the molecular formula C38H49FO5S and a molecular weight of 636.87 g/mol. Its IUPAC name is (4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate.

Molecular Properties

Compound Name(4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate
PubChem CID67763194
Molecular FormulaC38H49FO5S
Molecular Weight636.87 g/mol
Exact Mass636.33
IUPAC Name(4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OSc3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)cc1F
InChIInChI=1S/C38H49FO5S/c1-4-6-8-10-11-12-13-15-27-42-36-26-23-33(28-35(36)39)30-17-19-32(20-18-30)38(41)44-45-34-24-21-31(22-25-34)37(40)43-29(3)16-14-9-7-5-2/h17-26,28-29H,4-16,27H2,1-3H3
InChIKeyIOXLCUDPLDOQRM-UHFFFAOYSA-N
XLogP11.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.87
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate?
The IUPAC name of (4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate (CID 67763194) is (4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate.
What is the SMILES notation for (4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate?
The canonical SMILES for (4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)OSc3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)cc1F.
What is the InChIKey of (4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate?
The InChIKey is IOXLCUDPLDOQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49FO5S/c1-4-6-8-10-11-12-13-15-27-42-36-26-23-33(28-35(36)39)30-17-19-32(20-18-30)38(41)44-45-34-24-21-31(22-25-34)37(40)43-29(3)16-14-9-7-5-2/h17-26,28-29H,4-16,27H2,1-3H3.
What are the key properties of (4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate?
(4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate has a molecular weight of 636.87 g/mol, XLogP of 11.39, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate is sourced from PubChem (CID 67763194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).