(2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride

C19H21F6O3S-5 — CID 19993144

IUPAC(2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride
SMILESCCCCCCOc1ccc(C(=O)OSc2ccccc2F)cc1.[F-].[F-].[F-].[F-].[F-]
InChIInChI=1S/C19H21FO3S.5FH/c1-2-3-4-7-14-22-16-12-10-15(11-13-16)19(21)23-24-18-9-6-5-8-17(18)20;;;;;/h5-6,8-13H,2-4,7,14H2,1H3;5*1H/p-5
InChIKeyHJYDMGFPILELRR-UHFFFAOYSA-I
MW443.43 g/mol
LogP-9.33
Rot. Bonds9

About (2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride

(2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride (PubChem CID 19993144) has the molecular formula C19H21F6O3S-5 and a molecular weight of 443.43 g/mol. Its IUPAC name is (2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride.

Molecular Properties

Compound Name(2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride
PubChem CID19993144
Molecular FormulaC19H21F6O3S-5
Molecular Weight443.43 g/mol
Exact Mass443.11
IUPAC Name(2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride
SMILESCCCCCCOc1ccc(C(=O)OSc2ccccc2F)cc1.[F-].[F-].[F-].[F-].[F-]
InChIInChI=1S/C19H21FO3S.5FH/c1-2-3-4-7-14-22-16-12-10-15(11-13-16)19(21)23-24-18-9-6-5-8-17(18)20;;;;;/h5-6,8-13H,2-4,7,14H2,1H3;5*1H/p-5
InChIKeyHJYDMGFPILELRR-UHFFFAOYSA-I
XLogP-9.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 5-9.33
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'}

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Related Compounds

(2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride
CID 173376195
(2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride
CID 173376112
(2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
CID 102018022
(2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate
CID 102018045
[2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate
CID 132552787
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
(2-fluorophenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042846
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride?
The IUPAC name of (2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride (CID 19993144) is (2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride.
What is the SMILES notation for (2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride?
The canonical SMILES for (2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride is CCCCCCOc1ccc(C(=O)OSc2ccccc2F)cc1.[F-].[F-].[F-].[F-].[F-].
What is the InChIKey of (2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride?
The InChIKey is HJYDMGFPILELRR-UHFFFAOYSA-I. The full InChI is InChI=1S/C19H21FO3S.5FH/c1-2-3-4-7-14-22-16-12-10-15(11-13-16)19(21)23-24-18-9-6-5-8-17(18)20;;;;;/h5-6,8-13H,2-4,7,14H2,1H3;5*1H/p-5.
What are the key properties of (2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride?
(2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride has a molecular weight of 443.43 g/mol, XLogP of -9.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride is sourced from PubChem (CID 19993144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).