(5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate

C12H13NO4S — CID 170902191

IUPAC(5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ncoc2C)cc1
InChIInChI=1S/C12H13NO4S/c1-9-3-5-11(6-4-9)18(14,15)17-7-12-10(2)16-8-13-12/h3-6,8H,7H2,1-2H3
InChIKeyGDGMUMJZGXSRQI-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.20
Rot. Bonds4

About (5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate

(5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate (PubChem CID 170902191) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate
PubChem CID170902191
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ncoc2C)cc1
InChIInChI=1S/C12H13NO4S/c1-9-3-5-11(6-4-9)18(14,15)17-7-12-10(2)16-8-13-12/h3-6,8H,7H2,1-2H3
InChIKeyGDGMUMJZGXSRQI-UHFFFAOYSA-N
XLogP2.20
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.20
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

(3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate
CID 87551822
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
[3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 91257186
5-methyl-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 10889944
trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 88550534
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
(2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate
CID 54346153
quinolin-4-ylmethyl 4-methylbenzenesulfonate
CID 171784161
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate (CID 170902191) is (5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ncoc2C)cc1.
What is the InChIKey of (5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is GDGMUMJZGXSRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-9-3-5-11(6-4-9)18(14,15)17-7-12-10(2)16-8-13-12/h3-6,8H,7H2,1-2H3.
What are the key properties of (5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate?
(5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 267.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 170902191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).