phenyl 1-oxopentadecane-1-sulfonate

C21H34O4S — CID 175255484

IUPACphenyl 1-oxopentadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCC(=O)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C21H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22)26(23,24)25-20-17-14-13-15-18-20/h13-15,17-18H,2-12,16,19H2,1H3
InChIKeyUMXXJFPLZIYBAG-UHFFFAOYSA-N
MW382.57 g/mol
LogP6.01
Rot. Bonds15

About phenyl 1-oxopentadecane-1-sulfonate

phenyl 1-oxopentadecane-1-sulfonate (PubChem CID 175255484) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is phenyl 1-oxopentadecane-1-sulfonate.

Molecular Properties

Compound Namephenyl 1-oxopentadecane-1-sulfonate
PubChem CID175255484
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Namephenyl 1-oxopentadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCC(=O)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C21H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22)26(23,24)25-20-17-14-13-15-18-20/h13-15,17-18H,2-12,16,19H2,1H3
InChIKeyUMXXJFPLZIYBAG-UHFFFAOYSA-N
XLogP6.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenoxybenzene;tetradecanoic acid
CID 175422794
phenyl triacontanoate
CID 54018873
phenyl octadecane-7-sulfonate
CID 86192374
1-phenoxytridecan-3-one
CID 63411817
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
phenyl dodecane-1-sulfonate;titanium
CID 174899934
2-phenoxyethyl undecanoate
CID 54508523

Frequently Asked Questions

What is the IUPAC name of phenyl 1-oxopentadecane-1-sulfonate?
The IUPAC name of phenyl 1-oxopentadecane-1-sulfonate (CID 175255484) is phenyl 1-oxopentadecane-1-sulfonate.
What is the SMILES notation for phenyl 1-oxopentadecane-1-sulfonate?
The canonical SMILES for phenyl 1-oxopentadecane-1-sulfonate is CCCCCCCCCCCCCCC(=O)S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 1-oxopentadecane-1-sulfonate?
The InChIKey is UMXXJFPLZIYBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22)26(23,24)25-20-17-14-13-15-18-20/h13-15,17-18H,2-12,16,19H2,1H3.
What are the key properties of phenyl 1-oxopentadecane-1-sulfonate?
phenyl 1-oxopentadecane-1-sulfonate has a molecular weight of 382.57 g/mol, XLogP of 6.01, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-oxopentadecane-1-sulfonate is sourced from PubChem (CID 175255484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).