methane;phenacyl hexadecane-1-sulfonate

C25H44O4S — CID 22152071

IUPACmethane;phenacyl hexadecane-1-sulfonate
SMILESC.CCCCCCCCCCCCCCCCS(=O)(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C24H40O4S.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-29(26,27)28-22-24(25)23-19-16-15-17-20-23;/h15-17,19-20H,2-14,18,21-22H2,1H3;1H4
InChIKeyFRWSWLIDHMGLOJ-UHFFFAOYSA-N
MW440.69 g/mol
LogP7.33
Rot. Bonds19

About methane;phenacyl hexadecane-1-sulfonate

methane;phenacyl hexadecane-1-sulfonate (PubChem CID 22152071) has the molecular formula C25H44O4S and a molecular weight of 440.69 g/mol. Its IUPAC name is methane;phenacyl hexadecane-1-sulfonate.

Molecular Properties

Compound Namemethane;phenacyl hexadecane-1-sulfonate
PubChem CID22152071
Molecular FormulaC25H44O4S
Molecular Weight440.69 g/mol
Exact Mass440.30
IUPAC Namemethane;phenacyl hexadecane-1-sulfonate
SMILESC.CCCCCCCCCCCCCCCCS(=O)(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C24H40O4S.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-29(26,27)28-22-24(25)23-19-16-15-17-20-23;/h15-17,19-20H,2-14,18,21-22H2,1H3;1H4
InChIKeyFRWSWLIDHMGLOJ-UHFFFAOYSA-N
XLogP7.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.69
LogP ≤ 57.33
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'}

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Related Compounds

methane;phenacyl tetradecane-1-sulfonate
CID 22152074
alumane;benzyl hexadecane-1-sulfonate
CID 174278447
4-pentylsulfonyl-1-phenylbutan-1-one
CID 107764488
phenacyl octadecanoate
CID 14178755
phenacyl tetradecanoate
CID 15920280
1-phenylheptadecan-1-one
CID 577626
hydroxymethyl heptane-1-sulfonate
CID 174685391
phenyl dodecane-1-sulfonate;titanium
CID 174899934
3-phenoxypropyl pentane-1-sulfonate
CID 143878300
(3-hydroxy-1-oxo-1,2-diphenylpropan-2-yl) decane-1-sulfonate
CID 87118727
4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199

Frequently Asked Questions

What is the IUPAC name of methane;phenacyl hexadecane-1-sulfonate?
The IUPAC name of methane;phenacyl hexadecane-1-sulfonate (CID 22152071) is methane;phenacyl hexadecane-1-sulfonate.
What is the SMILES notation for methane;phenacyl hexadecane-1-sulfonate?
The canonical SMILES for methane;phenacyl hexadecane-1-sulfonate is C.CCCCCCCCCCCCCCCCS(=O)(=O)OCC(=O)c1ccccc1.
What is the InChIKey of methane;phenacyl hexadecane-1-sulfonate?
The InChIKey is FRWSWLIDHMGLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4S.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-29(26,27)28-22-24(25)23-19-16-15-17-20-23;/h15-17,19-20H,2-14,18,21-22H2,1H3;1H4.
What are the key properties of methane;phenacyl hexadecane-1-sulfonate?
methane;phenacyl hexadecane-1-sulfonate has a molecular weight of 440.69 g/mol, XLogP of 7.33, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;phenacyl hexadecane-1-sulfonate is sourced from PubChem (CID 22152071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).