(2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride

C18H24ClF5O2S — CID 173376100

IUPAC(2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride
SMILESCCCCCc1ccc(C(=O)OSc2ccccc2Cl)cc1.F.F.F.F.F
InChIInChI=1S/C18H19ClO2S.5FH/c1-2-3-4-7-14-10-12-15(13-11-14)18(20)21-22-17-9-6-5-8-16(17)19;;;;;/h5-6,8-13H,2-4,7H2,1H3;5*1H
InChIKeyUOBNAOZQJQYNBP-UHFFFAOYSA-N
MW434.90 g/mol
LogP6.70
Rot. Bonds7

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

(2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride (PubChem CID 173376100) has the molecular formula C18H24ClF5O2S and a molecular weight of 434.90 g/mol. Its IUPAC name is (2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride.

Molecular Properties

Compound Name(2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride
PubChem CID173376100
Molecular FormulaC18H24ClF5O2S
Molecular Weight434.90 g/mol
Exact Mass434.11
IUPAC Name(2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride
SMILESCCCCCc1ccc(C(=O)OSc2ccccc2Cl)cc1.F.F.F.F.F
InChIInChI=1S/C18H19ClO2S.5FH/c1-2-3-4-7-14-10-12-15(13-11-14)18(20)21-22-17-9-6-5-8-16(17)19;;;;;/h5-6,8-13H,2-4,7H2,1H3;5*1H
InChIKeyUOBNAOZQJQYNBP-UHFFFAOYSA-N
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride
CID 173376112
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
(2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride
CID 173376195
phenyl 4-octadecylbenzoate
CID 23321542
ethyl 4-octylbenzoate
CID 19591720
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
(2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride
CID 19993144
(4-butylphenyl)-(2,6-dichlorophenyl)methanone
CID 43160097
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
CID 19742466

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride?
The IUPAC name of (2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride (CID 173376100) is (2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride.
What is the SMILES notation for (2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride?
The canonical SMILES for (2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride is CCCCCc1ccc(C(=O)OSc2ccccc2Cl)cc1.F.F.F.F.F.
What is the InChIKey of (2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride?
The InChIKey is UOBNAOZQJQYNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2S.5FH/c1-2-3-4-7-14-10-12-15(13-11-14)18(20)21-22-17-9-6-5-8-16(17)19;;;;;/h5-6,8-13H,2-4,7H2,1H3;5*1H.
What are the key properties of (2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride?
(2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride has a molecular weight of 434.90 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)sulfanyl 4-pentylbenzoate;pentahydrofluoride is sourced from PubChem (CID 173376100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).