1-phenylpropyl 4-methylbenzenesulfinate

C16H18O2S — CID 75274763

IUPAC1-phenylpropyl 4-methylbenzenesulfinate
SMILESCCC(OS(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H18O2S/c1-3-16(14-7-5-4-6-8-14)18-19(17)15-11-9-13(2)10-12-15/h4-12,16H,3H2,1-2H3
InChIKeyOKHZBHKGZWXRAT-UHFFFAOYSA-N
MW274.39 g/mol
LogP4.19
Rot. Bonds5

About 1-phenylpropyl 4-methylbenzenesulfinate

1-phenylpropyl 4-methylbenzenesulfinate (PubChem CID 75274763) has the molecular formula C16H18O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-phenylpropyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Name1-phenylpropyl 4-methylbenzenesulfinate
PubChem CID75274763
Molecular FormulaC16H18O2S
Molecular Weight274.39 g/mol
Exact Mass274.10
IUPAC Name1-phenylpropyl 4-methylbenzenesulfinate
SMILESCCC(OS(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H18O2S/c1-3-16(14-7-5-4-6-8-14)18-19(17)15-11-9-13(2)10-12-15/h4-12,16H,3H2,1-2H3
InChIKeyOKHZBHKGZWXRAT-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate
CID 11484850
1-(4-methylphenyl)propyl hydrogen sulfite
CID 175051179
(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
CID 134878629
2-ethylhexyl 4-methylbenzenesulfinate
CID 132580944
N-ethyl-2-(4-methylphenyl)sulfinyl-1-phenylethanamine
CID 64658277
1-(1-phenylpropoxy)ethanethiol
CID 126486623
N-ethyl-2-(4-methylphenyl)sulfinyl-1-phenylpropan-1-amine
CID 64658471
CID 175810249
CID 175810249
1-pentoxypropylbenzene
CID 57033372
1-methyl-4-(1-phenylbutoxy)benzene
CID 59718095

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl 4-methylbenzenesulfinate?
The IUPAC name of 1-phenylpropyl 4-methylbenzenesulfinate (CID 75274763) is 1-phenylpropyl 4-methylbenzenesulfinate.
What is the SMILES notation for 1-phenylpropyl 4-methylbenzenesulfinate?
The canonical SMILES for 1-phenylpropyl 4-methylbenzenesulfinate is CCC(OS(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 1-phenylpropyl 4-methylbenzenesulfinate?
The InChIKey is OKHZBHKGZWXRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-3-16(14-7-5-4-6-8-14)18-19(17)15-11-9-13(2)10-12-15/h4-12,16H,3H2,1-2H3.
What are the key properties of 1-phenylpropyl 4-methylbenzenesulfinate?
1-phenylpropyl 4-methylbenzenesulfinate has a molecular weight of 274.39 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl 4-methylbenzenesulfinate is sourced from PubChem (CID 75274763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).