(4-hydroxysulfanyloxyphenyl) nonanoate

C15H22O4S — CID 166654387

IUPAC(4-hydroxysulfanyloxyphenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(OSO)cc1
InChIInChI=1S/C15H22O4S/c1-2-3-4-5-6-7-8-15(16)18-13-9-11-14(12-10-13)19-20-17/h9-12,17H,2-8H2,1H3
InChIKeyJMTWOLZUOQETJF-UHFFFAOYSA-N
MW298.40 g/mol
LogP4.84
Rot. Bonds10

About (4-hydroxysulfanyloxyphenyl) nonanoate

(4-hydroxysulfanyloxyphenyl) nonanoate (PubChem CID 166654387) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is (4-hydroxysulfanyloxyphenyl) nonanoate.

Molecular Properties

Compound Name(4-hydroxysulfanyloxyphenyl) nonanoate
PubChem CID166654387
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name(4-hydroxysulfanyloxyphenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(OSO)cc1
InChIInChI=1S/C15H22O4S/c1-2-3-4-5-6-7-8-15(16)18-13-9-11-14(12-10-13)19-20-17/h9-12,17H,2-8H2,1H3
InChIKeyJMTWOLZUOQETJF-UHFFFAOYSA-N
XLogP4.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
CID 4080798
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185
(4-methylsulfanylphenyl) nonanoate
CID 130419793
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl dopentacontanoate
CID 139682818
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
(4-hexadecylphenyl) dodecanoate
CID 70230954

Frequently Asked Questions

What is the IUPAC name of (4-hydroxysulfanyloxyphenyl) nonanoate?
The IUPAC name of (4-hydroxysulfanyloxyphenyl) nonanoate (CID 166654387) is (4-hydroxysulfanyloxyphenyl) nonanoate.
What is the SMILES notation for (4-hydroxysulfanyloxyphenyl) nonanoate?
The canonical SMILES for (4-hydroxysulfanyloxyphenyl) nonanoate is CCCCCCCCC(=O)Oc1ccc(OSO)cc1.
What is the InChIKey of (4-hydroxysulfanyloxyphenyl) nonanoate?
The InChIKey is JMTWOLZUOQETJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-2-3-4-5-6-7-8-15(16)18-13-9-11-14(12-10-13)19-20-17/h9-12,17H,2-8H2,1H3.
What are the key properties of (4-hydroxysulfanyloxyphenyl) nonanoate?
(4-hydroxysulfanyloxyphenyl) nonanoate has a molecular weight of 298.40 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxysulfanyloxyphenyl) nonanoate is sourced from PubChem (CID 166654387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).