(4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate

C9H10ClFO4S — CID 171823283

IUPAC(4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate
SMILESCOc1c(COS(C)(=O)=O)ccc(Cl)c1F
InChIInChI=1S/C9H10ClFO4S/c1-14-9-6(5-15-16(2,12)13)3-4-7(10)8(9)11/h3-4H,5H2,1-2H3
InChIKeyFUBWDANMUVYPCS-UHFFFAOYSA-N
MW268.69 g/mol
LogP1.96
Rot. Bonds4

About (4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate

(4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate (PubChem CID 171823283) has the molecular formula C9H10ClFO4S and a molecular weight of 268.69 g/mol. Its IUPAC name is (4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate
PubChem CID171823283
Molecular FormulaC9H10ClFO4S
Molecular Weight268.69 g/mol
Exact Mass268.00
IUPAC Name(4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate
SMILESCOc1c(COS(C)(=O)=O)ccc(Cl)c1F
InChIInChI=1S/C9H10ClFO4S/c1-14-9-6(5-15-16(2,12)13)3-4-7(10)8(9)11/h3-4H,5H2,1-2H3
InChIKeyFUBWDANMUVYPCS-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.69
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate?
The IUPAC name of (4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate (CID 171823283) is (4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate.
What is the SMILES notation for (4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate?
The canonical SMILES for (4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate is COc1c(COS(C)(=O)=O)ccc(Cl)c1F.
What is the InChIKey of (4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate?
The InChIKey is FUBWDANMUVYPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFO4S/c1-14-9-6(5-15-16(2,12)13)3-4-7(10)8(9)11/h3-4H,5H2,1-2H3.
What are the key properties of (4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate?
(4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate has a molecular weight of 268.69 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate is sourced from PubChem (CID 171823283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).