(2-methylphenyl)methyl 4-methylbenzenesulfonate

C15H16O3S — CID 22244921

IUPAC(2-methylphenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2C)cc1
InChIInChI=1S/C15H16O3S/c1-12-7-9-15(10-8-12)19(16,17)18-11-14-6-4-3-5-13(14)2/h3-10H,11H2,1-2H3
InChIKeyMTIVQQJGYDPVAX-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.21
Rot. Bonds4

About (2-methylphenyl)methyl 4-methylbenzenesulfonate

(2-methylphenyl)methyl 4-methylbenzenesulfonate (PubChem CID 22244921) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is (2-methylphenyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 4-methylbenzenesulfonate
PubChem CID22244921
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name(2-methylphenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2C)cc1
InChIInChI=1S/C15H16O3S/c1-12-7-9-15(10-8-12)19(16,17)18-11-14-6-4-3-5-13(14)2/h3-10H,11H2,1-2H3
InChIKeyMTIVQQJGYDPVAX-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.21
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

(2-methylphenyl)methyl 2-methylbenzenesulfonate
CID 175605056
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
quinolin-4-ylmethyl 4-methylbenzenesulfonate
CID 171784161
1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 158309299
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate
CID 23392968
4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid
CID 134306947
[2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
CID 88920546
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2-methylphenyl)methyl 4-methylbenzenesulfonate (CID 22244921) is (2-methylphenyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2-methylphenyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2-methylphenyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccccc2C)cc1.
What is the InChIKey of (2-methylphenyl)methyl 4-methylbenzenesulfonate?
The InChIKey is MTIVQQJGYDPVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-12-7-9-15(10-8-12)19(16,17)18-11-14-6-4-3-5-13(14)2/h3-10H,11H2,1-2H3.
What are the key properties of (2-methylphenyl)methyl 4-methylbenzenesulfonate?
(2-methylphenyl)methyl 4-methylbenzenesulfonate has a molecular weight of 276.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22244921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).