[2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate

C20H26O4S — CID 72670222

IUPAC[2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate
SMILESCCC(c1cccc(OCc2ccccc2)c1)C(C)COS(C)(=O)=O
InChIInChI=1S/C20H26O4S/c1-4-20(16(2)14-24-25(3,21)22)18-11-8-12-19(13-18)23-15-17-9-6-5-7-10-17/h5-13,16,20H,4,14-15H2,1-3H3
InChIKeyXISZOYMWMSNEAM-UHFFFAOYSA-N
MW362.49 g/mol
LogP4.37
Rot. Bonds9

About [2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate

[2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate (PubChem CID 72670222) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is [2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate.

Molecular Properties

Compound Name[2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate
PubChem CID72670222
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name[2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate
SMILESCCC(c1cccc(OCc2ccccc2)c1)C(C)COS(C)(=O)=O
InChIInChI=1S/C20H26O4S/c1-4-20(16(2)14-24-25(3,21)22)18-11-8-12-19(13-18)23-15-17-9-6-5-7-10-17/h5-13,16,20H,4,14-15H2,1-3H3
InChIKeyXISZOYMWMSNEAM-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.37
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

[2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate
CID 155342114
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
(S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine
CID 171191904
1-hexan-3-yl-3-phenylmethoxybenzene
CID 91388461
[(2S)-2-(3-phenylmethoxyphenyl)propyl]phosphonic acid
CID 172834538
[(2R)-2-(3-phenylmethoxyphenyl)propyl]phosphonic acid
CID 172834539
[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
2-[hydroxy-(3-phenylmethoxyphenyl)methyl]butanoic acid
CID 67882455
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal
CID 161278873
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
2-methyl-1-(3-phenylmethoxyphenyl)hexan-1-ol
CID 21288530

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate?
The IUPAC name of [2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate (CID 72670222) is [2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate.
What is the SMILES notation for [2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate?
The canonical SMILES for [2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate is CCC(c1cccc(OCc2ccccc2)c1)C(C)COS(C)(=O)=O.
What is the InChIKey of [2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate?
The InChIKey is XISZOYMWMSNEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4S/c1-4-20(16(2)14-24-25(3,21)22)18-11-8-12-19(13-18)23-15-17-9-6-5-7-10-17/h5-13,16,20H,4,14-15H2,1-3H3.
What are the key properties of [2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate?
[2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate has a molecular weight of 362.49 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(3-phenylmethoxyphenyl)pentyl] methanesulfonate is sourced from PubChem (CID 72670222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).