[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate

C22H30O5S — CID 10645035

IUPAC[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CO)CCCCCOCc2ccccc2)cc1
InChIInChI=1S/C22H30O5S/c1-19-11-13-22(14-12-19)28(24,25)27-18-21(16-23)10-6-3-7-15-26-17-20-8-4-2-5-9-20/h2,4-5,8-9,11-14,21,23H,3,6-7,10,15-18H2,1H3
InChIKeyPVZDVDBGNVJTPP-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.09
Rot. Bonds13

About [2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate

[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate (PubChem CID 10645035) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is [2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
PubChem CID10645035
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CO)CCCCCOCc2ccccc2)cc1
InChIInChI=1S/C22H30O5S/c1-19-11-13-22(14-12-19)28(24,25)27-18-21(16-23)10-6-3-7-15-26-17-20-8-4-2-5-9-20/h2,4-5,8-9,11-14,21,23H,3,6-7,10,15-18H2,1H3
InChIKeyPVZDVDBGNVJTPP-UHFFFAOYSA-N
XLogP4.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol
CID 146318742
4-phenylmethoxybutyl benzenesulfonate
CID 139894312
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266
[(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate
CID 71733858
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
2-decyloctadecyl benzenesulfonate
CID 174791490

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate (CID 10645035) is [2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(CO)CCCCCOCc2ccccc2)cc1.
What is the InChIKey of [2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate?
The InChIKey is PVZDVDBGNVJTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5S/c1-19-11-13-22(14-12-19)28(24,25)27-18-21(16-23)10-6-3-7-15-26-17-20-8-4-2-5-9-20/h2,4-5,8-9,11-14,21,23H,3,6-7,10,15-18H2,1H3.
What are the key properties of [2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate?
[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate has a molecular weight of 406.54 g/mol, XLogP of 4.09, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10645035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).