heptyl 2-(phenylsulfanylmethoxy)benzoate

C21H26O3S — CID 23321453

IUPACheptyl 2-(phenylsulfanylmethoxy)benzoate
SMILESCCCCCCCOC(=O)c1ccccc1OCSc1ccccc1
InChIInChI=1S/C21H26O3S/c1-2-3-4-5-11-16-23-21(22)19-14-9-10-15-20(19)24-17-25-18-12-7-6-8-13-18/h6-10,12-15H,2-5,11,16-17H2,1H3
InChIKeyNTZJZEURDLMYQV-UHFFFAOYSA-N
MW358.50 g/mol
LogP5.94
Rot. Bonds11

About heptyl 2-(phenylsulfanylmethoxy)benzoate

heptyl 2-(phenylsulfanylmethoxy)benzoate (PubChem CID 23321453) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is heptyl 2-(phenylsulfanylmethoxy)benzoate.

Molecular Properties

Compound Nameheptyl 2-(phenylsulfanylmethoxy)benzoate
PubChem CID23321453
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Nameheptyl 2-(phenylsulfanylmethoxy)benzoate
SMILESCCCCCCCOC(=O)c1ccccc1OCSc1ccccc1
InChIInChI=1S/C21H26O3S/c1-2-3-4-5-11-16-23-21(22)19-14-9-10-15-20(19)24-17-25-18-12-7-6-8-13-18/h6-10,12-15H,2-5,11,16-17H2,1H3
InChIKeyNTZJZEURDLMYQV-UHFFFAOYSA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze heptyl 2-(phenylsulfanylmethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
hexyl 2-butoxybenzoate
CID 70562326
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
pentyl 2-propoxybenzoate
CID 70564677
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
decyl 2-aminooxybenzoate
CID 21423599
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(phenylsulfanylmethoxy)benzoate?
The IUPAC name of heptyl 2-(phenylsulfanylmethoxy)benzoate (CID 23321453) is heptyl 2-(phenylsulfanylmethoxy)benzoate.
What is the SMILES notation for heptyl 2-(phenylsulfanylmethoxy)benzoate?
The canonical SMILES for heptyl 2-(phenylsulfanylmethoxy)benzoate is CCCCCCCOC(=O)c1ccccc1OCSc1ccccc1.
What is the InChIKey of heptyl 2-(phenylsulfanylmethoxy)benzoate?
The InChIKey is NTZJZEURDLMYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S/c1-2-3-4-5-11-16-23-21(22)19-14-9-10-15-20(19)24-17-25-18-12-7-6-8-13-18/h6-10,12-15H,2-5,11,16-17H2,1H3.
What are the key properties of heptyl 2-(phenylsulfanylmethoxy)benzoate?
heptyl 2-(phenylsulfanylmethoxy)benzoate has a molecular weight of 358.50 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(phenylsulfanylmethoxy)benzoate is sourced from PubChem (CID 23321453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).