(4-sulfanylphenyl) 4-hexylbenzoate

C19H22O2S — CID 173376216

IUPAC(4-sulfanylphenyl) 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1
InChIInChI=1S/C19H22O2S/c1-2-3-4-5-6-15-7-9-16(10-8-15)19(20)21-17-11-13-18(22)14-12-17/h7-14,22H,2-6H2,1H3
InChIKeyHVEXDJHRBYZJFA-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.32
Rot. Bonds7

About (4-sulfanylphenyl) 4-hexylbenzoate

(4-sulfanylphenyl) 4-hexylbenzoate (PubChem CID 173376216) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is (4-sulfanylphenyl) 4-hexylbenzoate.

Molecular Properties

Compound Name(4-sulfanylphenyl) 4-hexylbenzoate
PubChem CID173376216
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name(4-sulfanylphenyl) 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1
InChIInChI=1S/C19H22O2S/c1-2-3-4-5-6-15-7-9-16(10-8-15)19(20)21-17-11-13-18(22)14-12-17/h7-14,22H,2-6H2,1H3
InChIKeyHVEXDJHRBYZJFA-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride
CID 173376215
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
phenyl 4-octadecylbenzoate
CID 23321542
[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate
CID 102425089
(4-heptylphenyl) 4-hexanoylbenzoate
CID 86135918

Frequently Asked Questions

What is the IUPAC name of (4-sulfanylphenyl) 4-hexylbenzoate?
The IUPAC name of (4-sulfanylphenyl) 4-hexylbenzoate (CID 173376216) is (4-sulfanylphenyl) 4-hexylbenzoate.
What is the SMILES notation for (4-sulfanylphenyl) 4-hexylbenzoate?
The canonical SMILES for (4-sulfanylphenyl) 4-hexylbenzoate is CCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.
What is the InChIKey of (4-sulfanylphenyl) 4-hexylbenzoate?
The InChIKey is HVEXDJHRBYZJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-2-3-4-5-6-15-7-9-16(10-8-15)19(20)21-17-11-13-18(22)14-12-17/h7-14,22H,2-6H2,1H3.
What are the key properties of (4-sulfanylphenyl) 4-hexylbenzoate?
(4-sulfanylphenyl) 4-hexylbenzoate has a molecular weight of 314.45 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylphenyl) 4-hexylbenzoate is sourced from PubChem (CID 173376216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).