1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene

C17H19FO3S — CID 52509826

IUPAC1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene
SMILESCOc1cccc(C[S@@](=O)CCCOc2ccc(F)cc2)c1
InChIInChI=1S/C17H19FO3S/c1-20-17-5-2-4-14(12-17)13-22(19)11-3-10-21-16-8-6-15(18)7-9-16/h2,4-9,12H,3,10-11,13H2,1H3/t22-/m0/s1
InChIKeyXUPIPKABQKBSEJ-QFIPXVFZSA-N
MW322.40 g/mol
LogP3.55
Rot. Bonds8

About 1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene

1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene (PubChem CID 52509826) has the molecular formula C17H19FO3S and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene
PubChem CID52509826
Molecular FormulaC17H19FO3S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene
SMILESCOc1cccc(C[S@@](=O)CCCOc2ccc(F)cc2)c1
InChIInChI=1S/C17H19FO3S/c1-20-17-5-2-4-14(12-17)13-22(19)11-3-10-21-16-8-6-15(18)7-9-16/h2,4-9,12H,3,10-11,13H2,1H3/t22-/m0/s1
InChIKeyXUPIPKABQKBSEJ-QFIPXVFZSA-N
XLogP3.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-benzylsulfinylpropoxy)-4-fluorobenzene
CID 47022814
1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene
CID 94792829
1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
CID 94812111
3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid
CID 123109781
4-(4-fluorophenoxy)-N-[1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 86941749
[3-[3-(4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43254100
1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene
CID 19755708
1-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]methanesulfonamide
CID 51339544
1-fluoro-4-[(3-methoxyphenoxy)methyl]benzene
CID 59165653
[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 20989430
4-(4-fluorophenoxy)-2-(3-methoxyphenyl)butan-1-amine
CID 82138439
1-[3-(4-fluorophenoxy)propylsulfonyl]-4-(3-methoxyphenyl)piperazine
CID 16884382

Frequently Asked Questions

What is the IUPAC name of 1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene?
The IUPAC name of 1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene (CID 52509826) is 1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene.
What is the SMILES notation for 1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene?
The canonical SMILES for 1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene is COc1cccc(C[S@@](=O)CCCOc2ccc(F)cc2)c1.
What is the InChIKey of 1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene?
The InChIKey is XUPIPKABQKBSEJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C17H19FO3S/c1-20-17-5-2-4-14(12-17)13-22(19)11-3-10-21-16-8-6-15(18)7-9-16/h2,4-9,12H,3,10-11,13H2,1H3/t22-/m0/s1.
What are the key properties of 1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene?
1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene has a molecular weight of 322.40 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene is sourced from PubChem (CID 52509826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).