2-(4-chloro-3-methylphenyl)ethyl methanesulfonate

C10H13ClO3S — CID 134540776

IUPAC2-(4-chloro-3-methylphenyl)ethyl methanesulfonate
SMILESCc1cc(CCOS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C10H13ClO3S/c1-8-7-9(3-4-10(8)11)5-6-14-15(2,12)13/h3-4,7H,5-6H2,1-2H3
InChIKeyAZXGVNZTOYYYJA-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.17
Rot. Bonds4

About 2-(4-chloro-3-methylphenyl)ethyl methanesulfonate

2-(4-chloro-3-methylphenyl)ethyl methanesulfonate (PubChem CID 134540776) has the molecular formula C10H13ClO3S and a molecular weight of 248.73 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)ethyl methanesulfonate
PubChem CID134540776
Molecular FormulaC10H13ClO3S
Molecular Weight248.73 g/mol
Exact Mass248.03
IUPAC Name2-(4-chloro-3-methylphenyl)ethyl methanesulfonate
SMILESCc1cc(CCOS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C10H13ClO3S/c1-8-7-9(3-4-10(8)11)5-6-14-15(2,12)13/h3-4,7H,5-6H2,1-2H3
InChIKeyAZXGVNZTOYYYJA-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.17
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

(4-chloro-3-methylphenyl)methyl methanesulfonate
CID 130140926
1-chloro-4-(2-chloroethyl)-2-methylbenzene
CID 95405218
2-(4-fluorophenyl)ethyl methanesulfonate
CID 15036433
4-(2-bromoethyl)-1-chloro-2-methylbenzene
CID 70098865
2-(4-chloro-3-methylphenyl)ethanamine;hydrochloride
CID 134085940
O-[2-(3-methyl-4-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117330881
1-chloro-4-(chloromethyl)-2-methylbenzene
CID 524342
2-[6-(6-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate
CID 87270576
1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one
CID 165486232
N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine
CID 103991082
2-(3,4-dichlorophenoxy)ethyl methanesulfonate
CID 150853890
(3-bromo-4-chlorophenyl)methyl methanesulfonate
CID 86671601

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)ethyl methanesulfonate?
The IUPAC name of 2-(4-chloro-3-methylphenyl)ethyl methanesulfonate (CID 134540776) is 2-(4-chloro-3-methylphenyl)ethyl methanesulfonate.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)ethyl methanesulfonate?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)ethyl methanesulfonate is Cc1cc(CCOS(C)(=O)=O)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)ethyl methanesulfonate?
The InChIKey is AZXGVNZTOYYYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3S/c1-8-7-9(3-4-10(8)11)5-6-14-15(2,12)13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-(4-chloro-3-methylphenyl)ethyl methanesulfonate?
2-(4-chloro-3-methylphenyl)ethyl methanesulfonate has a molecular weight of 248.73 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)ethyl methanesulfonate is sourced from PubChem (CID 134540776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).