(3-fluoro-2-phenylmethoxypropyl) benzenesulfinate

C16H17FO3S — CID 58382823

IUPAC(3-fluoro-2-phenylmethoxypropyl) benzenesulfinate
SMILESO=S(OCC(CF)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17FO3S/c17-11-15(19-12-14-7-3-1-4-8-14)13-20-21(18)16-9-5-2-6-10-16/h1-10,15H,11-13H2
InChIKeyZVSOZPYDNXETQV-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.28
Rot. Bonds8

About (3-fluoro-2-phenylmethoxypropyl) benzenesulfinate

(3-fluoro-2-phenylmethoxypropyl) benzenesulfinate (PubChem CID 58382823) has the molecular formula C16H17FO3S and a molecular weight of 308.37 g/mol. Its IUPAC name is (3-fluoro-2-phenylmethoxypropyl) benzenesulfinate.

Molecular Properties

Compound Name(3-fluoro-2-phenylmethoxypropyl) benzenesulfinate
PubChem CID58382823
Molecular FormulaC16H17FO3S
Molecular Weight308.37 g/mol
Exact Mass308.09
IUPAC Name(3-fluoro-2-phenylmethoxypropyl) benzenesulfinate
SMILESO=S(OCC(CF)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17FO3S/c17-11-15(19-12-14-7-3-1-4-8-14)13-20-21(18)16-9-5-2-6-10-16/h1-10,15H,11-13H2
InChIKeyZVSOZPYDNXETQV-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl benzenesulfinate
CID 14197759
ethyl benzenesulfinate
CID 6421224
1,3-dichloropropan-2-yloxymethylbenzene
CID 5155009
3-phenylmethoxypentanedial
CID 154678181
4-(1-phenylmethoxyethyl)benzoic acid
CID 174549407
[1-[2,3-bis(phenylmethoxy)propoxymethoxy]-3-phenylmethoxypropan-2-yl]oxymethylbenzene
CID 57272060
1-methyl-4-(1-phenylmethoxyethyl)benzene
CID 135034119
[(2S)-2-fluoro-3-phenylmethoxypropyl] sulfite
CID 89164243
1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonic acid
CID 86674672
(2S)-3-phenyl-2-phenylmethoxypropan-1-ol
CID 11831604
[4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate
CID 145474059
(3S)-3-phenylmethoxypentanoic acid
CID 57355663

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-phenylmethoxypropyl) benzenesulfinate?
The IUPAC name of (3-fluoro-2-phenylmethoxypropyl) benzenesulfinate (CID 58382823) is (3-fluoro-2-phenylmethoxypropyl) benzenesulfinate.
What is the SMILES notation for (3-fluoro-2-phenylmethoxypropyl) benzenesulfinate?
The canonical SMILES for (3-fluoro-2-phenylmethoxypropyl) benzenesulfinate is O=S(OCC(CF)OCc1ccccc1)c1ccccc1.
What is the InChIKey of (3-fluoro-2-phenylmethoxypropyl) benzenesulfinate?
The InChIKey is ZVSOZPYDNXETQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO3S/c17-11-15(19-12-14-7-3-1-4-8-14)13-20-21(18)16-9-5-2-6-10-16/h1-10,15H,11-13H2.
What are the key properties of (3-fluoro-2-phenylmethoxypropyl) benzenesulfinate?
(3-fluoro-2-phenylmethoxypropyl) benzenesulfinate has a molecular weight of 308.37 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-phenylmethoxypropyl) benzenesulfinate is sourced from PubChem (CID 58382823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).