2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate

C10H13ClO4S — CID 118084157

IUPAC2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate
SMILESCOc1ccc(Cl)cc1CCOS(C)(=O)=O
InChIInChI=1S/C10H13ClO4S/c1-14-10-4-3-9(11)7-8(10)5-6-15-16(2,12)13/h3-4,7H,5-6H2,1-2H3
InChIKeyBKVQCAYGHNEJGS-UHFFFAOYSA-N
MW264.73 g/mol
LogP1.87
Rot. Bonds5

About 2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate

2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate (PubChem CID 118084157) has the molecular formula C10H13ClO4S and a molecular weight of 264.73 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate
PubChem CID118084157
Molecular FormulaC10H13ClO4S
Molecular Weight264.73 g/mol
Exact Mass264.02
IUPAC Name2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate
SMILESCOc1ccc(Cl)cc1CCOS(C)(=O)=O
InChIInChI=1S/C10H13ClO4S/c1-14-10-4-3-9(11)7-8(10)5-6-15-16(2,12)13/h3-4,7H,5-6H2,1-2H3
InChIKeyBKVQCAYGHNEJGS-UHFFFAOYSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene
CID 160748743
4-(5-chloro-2-methoxyphenyl)butan-1-ol
CID 64513423
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663
2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112519079
2-(5-chloro-2-methoxyphenyl)ethylcarbamic acid
CID 115171089
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
1-(5-chloro-2-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-2-amine
CID 112688271
N-(2-chloroethyl)-2-(5-chloro-2-methoxyphenyl)ethanamine
CID 115215017
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate
CID 18789880
4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate (CID 118084157) is 2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate is COc1ccc(Cl)cc1CCOS(C)(=O)=O.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate?
The InChIKey is BKVQCAYGHNEJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO4S/c1-14-10-4-3-9(11)7-8(10)5-6-15-16(2,12)13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate?
2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate has a molecular weight of 264.73 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate is sourced from PubChem (CID 118084157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).