1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate

C10H12ClFO3S — CID 118086314

IUPAC1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cc(Cl)cc(CF)c1
InChIInChI=1S/C10H12ClFO3S/c1-7(15-16(2,13)14)9-3-8(6-12)4-10(11)5-9/h3-5,7H,6H2,1-2H3
InChIKeySVULRINMOQQFCR-UHFFFAOYSA-N
MW266.72 g/mol
LogP2.85
Rot. Bonds4

About 1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate

1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate (PubChem CID 118086314) has the molecular formula C10H12ClFO3S and a molecular weight of 266.72 g/mol. Its IUPAC name is 1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate
PubChem CID118086314
Molecular FormulaC10H12ClFO3S
Molecular Weight266.72 g/mol
Exact Mass266.02
IUPAC Name1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cc(Cl)cc(CF)c1
InChIInChI=1S/C10H12ClFO3S/c1-7(15-16(2,13)14)9-3-8(6-12)4-10(11)5-9/h3-5,7H,6H2,1-2H3
InChIKeySVULRINMOQQFCR-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate?
The IUPAC name of 1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate (CID 118086314) is 1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate.
What is the SMILES notation for 1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate?
The canonical SMILES for 1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate is CC(OS(C)(=O)=O)c1cc(Cl)cc(CF)c1.
What is the InChIKey of 1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate?
The InChIKey is SVULRINMOQQFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO3S/c1-7(15-16(2,13)14)9-3-8(6-12)4-10(11)5-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate?
1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate has a molecular weight of 266.72 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate is sourced from PubChem (CID 118086314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).