(4-phenylnaphthalen-2-yl)methyl methanesulfonate

C18H16O3S — CID 13277628

IUPAC(4-phenylnaphthalen-2-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(-c2ccccc2)c2ccccc2c1
InChIInChI=1S/C18H16O3S/c1-22(19,20)21-13-14-11-16-9-5-6-10-17(16)18(12-14)15-7-3-2-4-8-15/h2-12H,13H2,1H3
InChIKeyHYEZRFUFDUAUSB-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.98
Rot. Bonds4

About (4-phenylnaphthalen-2-yl)methyl methanesulfonate

(4-phenylnaphthalen-2-yl)methyl methanesulfonate (PubChem CID 13277628) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is (4-phenylnaphthalen-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-phenylnaphthalen-2-yl)methyl methanesulfonate
PubChem CID13277628
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name(4-phenylnaphthalen-2-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(-c2ccccc2)c2ccccc2c1
InChIInChI=1S/C18H16O3S/c1-22(19,20)21-13-14-11-16-9-5-6-10-17(16)18(12-14)15-7-3-2-4-8-15/h2-12H,13H2,1H3
InChIKeyHYEZRFUFDUAUSB-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl methanesulfonate;formaldehyde
CID 175233269
(1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate
CID 22401364
[2-(hydroxymethyl)phenyl]methyl methanesulfonate
CID 91507365
benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene
CID 174784940
(3-pyridin-4-ylphenyl)methyl methanesulfonate
CID 86634122
(3,4,5-trifluorophenyl)methyl methanesulfonate
CID 102620887
(3-methylsulfonyloxyphenyl)methyl methanesulfonate
CID 59304405
ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate
CID 21464175
(3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate
CID 87732132
[4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate
CID 86595019
(4-iodophenyl)methyl methanesulfonate
CID 11109725
5,7-diphenylbenzo[c]phenanthrene
CID 123858461

Frequently Asked Questions

What is the IUPAC name of (4-phenylnaphthalen-2-yl)methyl methanesulfonate?
The IUPAC name of (4-phenylnaphthalen-2-yl)methyl methanesulfonate (CID 13277628) is (4-phenylnaphthalen-2-yl)methyl methanesulfonate.
What is the SMILES notation for (4-phenylnaphthalen-2-yl)methyl methanesulfonate?
The canonical SMILES for (4-phenylnaphthalen-2-yl)methyl methanesulfonate is CS(=O)(=O)OCc1cc(-c2ccccc2)c2ccccc2c1.
What is the InChIKey of (4-phenylnaphthalen-2-yl)methyl methanesulfonate?
The InChIKey is HYEZRFUFDUAUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-22(19,20)21-13-14-11-16-9-5-6-10-17(16)18(12-14)15-7-3-2-4-8-15/h2-12H,13H2,1H3.
What are the key properties of (4-phenylnaphthalen-2-yl)methyl methanesulfonate?
(4-phenylnaphthalen-2-yl)methyl methanesulfonate has a molecular weight of 312.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylnaphthalen-2-yl)methyl methanesulfonate is sourced from PubChem (CID 13277628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).