1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate

C16H24O5S — CID 118137670

IUPAC1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate
SMILESCCCCC(=O)OC(CC)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O5S/c1-4-6-7-16(17)21-14(5-2)12-20-22(18,19)15-10-8-13(3)9-11-15/h8-11,14H,4-7,12H2,1-3H3
InChIKeyFTNTVMQBPPVINE-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.21
Rot. Bonds9

About 1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate

1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate (PubChem CID 118137670) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate
PubChem CID118137670
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate
SMILESCCCCC(=O)OC(CC)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O5S/c1-4-6-7-16(17)21-14(5-2)12-20-22(18,19)15-10-8-13(3)9-11-15/h8-11,14H,4-7,12H2,1-3H3
InChIKeyFTNTVMQBPPVINE-UHFFFAOYSA-N
XLogP3.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate
CID 54035501
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
(3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate
CID 86584292
[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 24812666
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
2-oxononyl 4-methylbenzenesulfonate
CID 10519206
[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
(3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid
CID 154067831

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate?
The IUPAC name of 1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate (CID 118137670) is 1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate?
The canonical SMILES for 1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate is CCCCC(=O)OC(CC)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate?
The InChIKey is FTNTVMQBPPVINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c1-4-6-7-16(17)21-14(5-2)12-20-22(18,19)15-10-8-13(3)9-11-15/h8-11,14H,4-7,12H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate?
1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate has a molecular weight of 328.43 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate is sourced from PubChem (CID 118137670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).