methyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate

C21H28O4S — CID 25017611

IUPACmethyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate
SMILESCOS(=O)(=O)CCCCCCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H28O4S/c1-24-26(22,23)17-9-4-2-3-6-10-19-13-15-21(16-14-19)25-18-20-11-7-5-8-12-20/h5,7-8,11-16H,2-4,6,9-10,17-18H2,1H3
InChIKeyOORGBVCMIFVWGN-UHFFFAOYSA-N
MW376.52 g/mol
LogP4.73
Rot. Bonds12

About methyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate

methyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate (PubChem CID 25017611) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is methyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate.

Molecular Properties

Compound Namemethyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate
PubChem CID25017611
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Namemethyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate
SMILESCOS(=O)(=O)CCCCCCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H28O4S/c1-24-26(22,23)17-9-4-2-3-6-10-19-13-15-21(16-14-19)25-18-20-11-7-5-8-12-20/h5,7-8,11-16H,2-4,6,9-10,17-18H2,1H3
InChIKeyOORGBVCMIFVWGN-UHFFFAOYSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate?
The IUPAC name of methyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate (CID 25017611) is methyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate.
What is the SMILES notation for methyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate?
The canonical SMILES for methyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate is COS(=O)(=O)CCCCCCCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate?
The InChIKey is OORGBVCMIFVWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4S/c1-24-26(22,23)17-9-4-2-3-6-10-19-13-15-21(16-14-19)25-18-20-11-7-5-8-12-20/h5,7-8,11-16H,2-4,6,9-10,17-18H2,1H3.
What are the key properties of methyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate?
methyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate has a molecular weight of 376.52 g/mol, XLogP of 4.73, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-phenylmethoxyphenyl)heptane-1-sulfonate is sourced from PubChem (CID 25017611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).