(2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride

C21H30ClF5O3S — CID 173376112

IUPAC(2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride
SMILESCCCCCCCCOc1ccc(C(=O)OSc2ccccc2Cl)cc1.F.F.F.F.F
InChIInChI=1S/C21H25ClO3S.5FH/c1-2-3-4-5-6-9-16-24-18-14-12-17(13-15-18)21(23)25-26-20-11-8-7-10-19(20)22;;;;;/h7-8,10-15H,2-6,9,16H2,1H3;5*1H
InChIKeyZEFMPCBIQRZLBE-UHFFFAOYSA-N
MW492.98 g/mol
LogP7.71
Rot. Bonds11

About (2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride

(2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride (PubChem CID 173376112) has the molecular formula C21H30ClF5O3S and a molecular weight of 492.98 g/mol. Its IUPAC name is (2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride.

Molecular Properties

Compound Name(2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride
PubChem CID173376112
Molecular FormulaC21H30ClF5O3S
Molecular Weight492.98 g/mol
Exact Mass492.15
IUPAC Name(2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride
SMILESCCCCCCCCOc1ccc(C(=O)OSc2ccccc2Cl)cc1.F.F.F.F.F
InChIInChI=1S/C21H25ClO3S.5FH/c1-2-3-4-5-6-9-16-24-18-14-12-17(13-15-18)21(23)25-26-20-11-8-7-10-19(20)22;;;;;/h7-8,10-15H,2-6,9,16H2,1H3;5*1H
InChIKeyZEFMPCBIQRZLBE-UHFFFAOYSA-N
XLogP7.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride 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

(2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride
CID 173376195
(2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride
CID 19993144
(2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride
CID 173376100
(4-hexoxyphenyl) 2-chlorobenzoate
CID 4230058
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride?
The IUPAC name of (2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride (CID 173376112) is (2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride.
What is the SMILES notation for (2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride?
The canonical SMILES for (2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride is CCCCCCCCOc1ccc(C(=O)OSc2ccccc2Cl)cc1.F.F.F.F.F.
What is the InChIKey of (2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride?
The InChIKey is ZEFMPCBIQRZLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO3S.5FH/c1-2-3-4-5-6-9-16-24-18-14-12-17(13-15-18)21(23)25-26-20-11-8-7-10-19(20)22;;;;;/h7-8,10-15H,2-6,9,16H2,1H3;5*1H.
What are the key properties of (2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride?
(2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride has a molecular weight of 492.98 g/mol, XLogP of 7.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride is sourced from PubChem (CID 173376112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).