(2-methylphenyl)methyl 2-methylbenzenesulfonate

C15H16O3S — CID 175605056

IUPAC(2-methylphenyl)methyl 2-methylbenzenesulfonate
SMILESCc1ccccc1COS(=O)(=O)c1ccccc1C
InChIInChI=1S/C15H16O3S/c1-12-7-3-5-9-14(12)11-18-19(16,17)15-10-6-4-8-13(15)2/h3-10H,11H2,1-2H3
InChIKeySFBKVDFRTBKFLP-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.21
Rot. Bonds4

About (2-methylphenyl)methyl 2-methylbenzenesulfonate

(2-methylphenyl)methyl 2-methylbenzenesulfonate (PubChem CID 175605056) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is (2-methylphenyl)methyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 2-methylbenzenesulfonate
PubChem CID175605056
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name(2-methylphenyl)methyl 2-methylbenzenesulfonate
SMILESCc1ccccc1COS(=O)(=O)c1ccccc1C
InChIInChI=1S/C15H16O3S/c1-12-7-3-5-9-14(12)11-18-19(16,17)15-10-6-4-8-13(15)2/h3-10H,11H2,1-2H3
InChIKeySFBKVDFRTBKFLP-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 4-methylbenzenesulfonate
CID 22244921
oxiran-2-ylmethyl 2-methylbenzenesulfonate
CID 18997202
3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate
CID 174390135
tridecyl 2-methylbenzenesulfonate
CID 173454644
CID 173257865
CID 173257865
(3-chloro-2-oxopropyl) 2-methylbenzenesulfonate
CID 23443884
2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate
CID 86744340
(2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate
CID 174527331
2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate
CID 145096850
[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate
CID 141255681
3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate
CID 86709301
(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate
CID 91228094

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 2-methylbenzenesulfonate?
The IUPAC name of (2-methylphenyl)methyl 2-methylbenzenesulfonate (CID 175605056) is (2-methylphenyl)methyl 2-methylbenzenesulfonate.
What is the SMILES notation for (2-methylphenyl)methyl 2-methylbenzenesulfonate?
The canonical SMILES for (2-methylphenyl)methyl 2-methylbenzenesulfonate is Cc1ccccc1COS(=O)(=O)c1ccccc1C.
What is the InChIKey of (2-methylphenyl)methyl 2-methylbenzenesulfonate?
The InChIKey is SFBKVDFRTBKFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-12-7-3-5-9-14(12)11-18-19(16,17)15-10-6-4-8-13(15)2/h3-10H,11H2,1-2H3.
What are the key properties of (2-methylphenyl)methyl 2-methylbenzenesulfonate?
(2-methylphenyl)methyl 2-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 2-methylbenzenesulfonate is sourced from PubChem (CID 175605056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).