1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate

C17H20O4S — CID 159505591

IUPAC1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
SMILESCCC(OS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C17H20O4S/c1-4-17(14-7-9-15(20-3)10-8-14)21-22(18,19)16-11-5-13(2)6-12-16/h5-12,17H,4H2,1-3H3
InChIKeyLZYDSVVCRQZBCA-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.86
Rot. Bonds6

About 1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate

1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate (PubChem CID 159505591) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
PubChem CID159505591
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
SMILESCCC(OS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C17H20O4S/c1-4-17(14-7-9-15(20-3)10-8-14)21-22(18,19)16-11-5-13(2)6-12-16/h5-12,17H,4H2,1-3H3
InChIKeyLZYDSVVCRQZBCA-UHFFFAOYSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032651
N-[3-ethoxy-3-(4-methoxyphenyl)propyl]-4-methylbenzenesulfonamide
CID 102320005
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate
CID 151994611
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide
CID 134984786
1-methoxy-4-methylbenzene;propane
CID 142064987
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
(NZ)-N-[[(2S)-2-ethoxy-2-(4-methoxyphenyl)ethyl]-(4-methylphenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
CID 10504599
[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914191
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
N-[(2S)-2-(diethylamino)-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 166440574

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate (CID 159505591) is 1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate is CCC(OS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate?
The InChIKey is LZYDSVVCRQZBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-4-17(14-7-9-15(20-3)10-8-14)21-22(18,19)16-11-5-13(2)6-12-16/h5-12,17H,4H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate?
1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate has a molecular weight of 320.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159505591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).