methane;phenacyl tetradecane-1-sulfonate

C23H40O4S — CID 22152074

IUPACmethane;phenacyl tetradecane-1-sulfonate
SMILESC.CCCCCCCCCCCCCCS(=O)(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C22H36O4S.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-27(24,25)26-20-22(23)21-17-14-13-15-18-21;/h13-15,17-18H,2-12,16,19-20H2,1H3;1H4
InChIKeyGYFRHLDWKSLZIA-UHFFFAOYSA-N
MW412.64 g/mol
LogP6.55
Rot. Bonds17

About methane;phenacyl tetradecane-1-sulfonate

methane;phenacyl tetradecane-1-sulfonate (PubChem CID 22152074) has the molecular formula C23H40O4S and a molecular weight of 412.64 g/mol. Its IUPAC name is methane;phenacyl tetradecane-1-sulfonate.

Molecular Properties

Compound Namemethane;phenacyl tetradecane-1-sulfonate
PubChem CID22152074
Molecular FormulaC23H40O4S
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Namemethane;phenacyl tetradecane-1-sulfonate
SMILESC.CCCCCCCCCCCCCCS(=O)(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C22H36O4S.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-27(24,25)26-20-22(23)21-17-14-13-15-18-21;/h13-15,17-18H,2-12,16,19-20H2,1H3;1H4
InChIKeyGYFRHLDWKSLZIA-UHFFFAOYSA-N
XLogP6.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 56.55
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 hexadecane-1-sulfonate
CID 22152071
alumane;benzyl hexadecane-1-sulfonate
CID 174278447
4-pentylsulfonyl-1-phenylbutan-1-one
CID 107764488
phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
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 tetradecane-1-sulfonate?
The IUPAC name of methane;phenacyl tetradecane-1-sulfonate (CID 22152074) is methane;phenacyl tetradecane-1-sulfonate.
What is the SMILES notation for methane;phenacyl tetradecane-1-sulfonate?
The canonical SMILES for methane;phenacyl tetradecane-1-sulfonate is C.CCCCCCCCCCCCCCS(=O)(=O)OCC(=O)c1ccccc1.
What is the InChIKey of methane;phenacyl tetradecane-1-sulfonate?
The InChIKey is GYFRHLDWKSLZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4S.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-27(24,25)26-20-22(23)21-17-14-13-15-18-21;/h13-15,17-18H,2-12,16,19-20H2,1H3;1H4.
What are the key properties of methane;phenacyl tetradecane-1-sulfonate?
methane;phenacyl tetradecane-1-sulfonate has a molecular weight of 412.64 g/mol, XLogP of 6.55, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;phenacyl tetradecane-1-sulfonate is sourced from PubChem (CID 22152074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).