methyl (2-phenylpyrimidin-5-yl)methanesulfonate

C12H12N2O3S — CID 118368570

IUPACmethyl (2-phenylpyrimidin-5-yl)methanesulfonate
SMILESCOS(=O)(=O)Cc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C12H12N2O3S/c1-17-18(15,16)9-10-7-13-12(14-8-10)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyGJMMNVVFRBVROT-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.62
Rot. Bonds4

About methyl (2-phenylpyrimidin-5-yl)methanesulfonate

methyl (2-phenylpyrimidin-5-yl)methanesulfonate (PubChem CID 118368570) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl (2-phenylpyrimidin-5-yl)methanesulfonate.

Molecular Properties

Compound Namemethyl (2-phenylpyrimidin-5-yl)methanesulfonate
PubChem CID118368570
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl (2-phenylpyrimidin-5-yl)methanesulfonate
SMILESCOS(=O)(=O)Cc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C12H12N2O3S/c1-17-18(15,16)9-10-7-13-12(14-8-10)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyGJMMNVVFRBVROT-UHFFFAOYSA-N
XLogP1.62
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.62
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

CID 593578
CID 593578
CID 603738
CID 603738
CID 12703698
CID 12703698
CID 1487974
CID 1487974
CID 1488911
CID 1488911
CID 3233033
CID 3233033
CID 3234614
CID 3234614
CID 1484764
CID 1484764
CID 19682867
CID 19682867
CID 609455
CID 609455
CID 14004394
CID 14004394
CID 604327
CID 604327

Frequently Asked Questions

What is the IUPAC name of methyl (2-phenylpyrimidin-5-yl)methanesulfonate?
The IUPAC name of methyl (2-phenylpyrimidin-5-yl)methanesulfonate (CID 118368570) is methyl (2-phenylpyrimidin-5-yl)methanesulfonate.
What is the SMILES notation for methyl (2-phenylpyrimidin-5-yl)methanesulfonate?
The canonical SMILES for methyl (2-phenylpyrimidin-5-yl)methanesulfonate is COS(=O)(=O)Cc1cnc(-c2ccccc2)nc1.
What is the InChIKey of methyl (2-phenylpyrimidin-5-yl)methanesulfonate?
The InChIKey is GJMMNVVFRBVROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-17-18(15,16)9-10-7-13-12(14-8-10)11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of methyl (2-phenylpyrimidin-5-yl)methanesulfonate?
methyl (2-phenylpyrimidin-5-yl)methanesulfonate has a molecular weight of 264.31 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2-phenylpyrimidin-5-yl)methanesulfonate is sourced from PubChem (CID 118368570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).