chloromethylbenzene;methyl 4-methylbenzenesulfonate

C15H17ClO3S — CID 174804366

IUPACchloromethylbenzene;methyl 4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1.ClCc1ccccc1
InChIInChI=1S/C8H10O3S.C7H7Cl/c1-7-3-5-8(6-4-7)12(9,10)11-2;8-6-7-4-2-1-3-5-7/h3-6H,1-2H3;1-5H,6H2
InChIKeyZNEUYDPZTORZRP-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.76
Rot. Bonds3

About chloromethylbenzene;methyl 4-methylbenzenesulfonate

chloromethylbenzene;methyl 4-methylbenzenesulfonate (PubChem CID 174804366) has the molecular formula C15H17ClO3S and a molecular weight of 312.82 g/mol. Its IUPAC name is chloromethylbenzene;methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namechloromethylbenzene;methyl 4-methylbenzenesulfonate
PubChem CID174804366
Molecular FormulaC15H17ClO3S
Molecular Weight312.82 g/mol
Exact Mass312.06
IUPAC Namechloromethylbenzene;methyl 4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1.ClCc1ccccc1
InChIInChI=1S/C8H10O3S.C7H7Cl/c1-7-3-5-8(6-4-7)12(9,10)11-2;8-6-7-4-2-1-3-5-7/h3-6H,1-2H3;1-5H,6H2
InChIKeyZNEUYDPZTORZRP-UHFFFAOYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
CID 172832432
CID 172832432
methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane
CID 174735726
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 134875264
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017

Frequently Asked Questions

What is the IUPAC name of chloromethylbenzene;methyl 4-methylbenzenesulfonate?
The IUPAC name of chloromethylbenzene;methyl 4-methylbenzenesulfonate (CID 174804366) is chloromethylbenzene;methyl 4-methylbenzenesulfonate.
What is the SMILES notation for chloromethylbenzene;methyl 4-methylbenzenesulfonate?
The canonical SMILES for chloromethylbenzene;methyl 4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1.ClCc1ccccc1.
What is the InChIKey of chloromethylbenzene;methyl 4-methylbenzenesulfonate?
The InChIKey is ZNEUYDPZTORZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.C7H7Cl/c1-7-3-5-8(6-4-7)12(9,10)11-2;8-6-7-4-2-1-3-5-7/h3-6H,1-2H3;1-5H,6H2.
What are the key properties of chloromethylbenzene;methyl 4-methylbenzenesulfonate?
chloromethylbenzene;methyl 4-methylbenzenesulfonate has a molecular weight of 312.82 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylbenzene;methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 174804366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).