(3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate

C10H11ClFNO4S — CID 86713626

IUPAC(3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate
SMILESCC(=O)Nc1ccc(Cl)c(COS(C)(=O)=O)c1F
InChIInChI=1S/C10H11ClFNO4S/c1-6(14)13-9-4-3-8(11)7(10(9)12)5-17-18(2,15)16/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyCKKDODYQSUBFKW-UHFFFAOYSA-N
MW295.72 g/mol
LogP1.91
Rot. Bonds4

About (3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate

(3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate (PubChem CID 86713626) has the molecular formula C10H11ClFNO4S and a molecular weight of 295.72 g/mol. Its IUPAC name is (3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate
PubChem CID86713626
Molecular FormulaC10H11ClFNO4S
Molecular Weight295.72 g/mol
Exact Mass295.01
IUPAC Name(3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate
SMILESCC(=O)Nc1ccc(Cl)c(COS(C)(=O)=O)c1F
InChIInChI=1S/C10H11ClFNO4S/c1-6(14)13-9-4-3-8(11)7(10(9)12)5-17-18(2,15)16/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyCKKDODYQSUBFKW-UHFFFAOYSA-N
XLogP1.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3,6-trichlorophenyl)methyl methanesulfonate
CID 139714395
N-[2,4-difluoro-3-(hydroxymethyl)phenyl]acetamide
CID 67281170
(2-chloro-5-fluorophenyl)methyl methanesulfonate
CID 139022578
(4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate
CID 171823283
N-(2-chloro-5-fluorophenyl)acetamide
CID 102458235
methyl N-(4-chloro-2-fluoro-3-methylphenyl)carbamate
CID 175755626
N-(2-fluoro-4-iodo-3-methylphenyl)acetamide
CID 166153622
(6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 165130854
N-(4-bromo-2-fluoro-3-formylphenyl)acetamide
CID 88931176
methyl N-(4-chloro-2-fluoro-3-hydroxyphenyl)carbamate
CID 19374487
N-[5-fluoro-2-(methanesulfonamido)phenyl]acetamide
CID 113093308
N-[2-[(4-chloro-3-methylphenyl)sulfonylamino]-4-fluorophenyl]acetamide
CID 113093031

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate?
The IUPAC name of (3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate (CID 86713626) is (3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate.
What is the SMILES notation for (3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate?
The canonical SMILES for (3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate is CC(=O)Nc1ccc(Cl)c(COS(C)(=O)=O)c1F.
What is the InChIKey of (3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate?
The InChIKey is CKKDODYQSUBFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO4S/c1-6(14)13-9-4-3-8(11)7(10(9)12)5-17-18(2,15)16/h3-4H,5H2,1-2H3,(H,13,14).
What are the key properties of (3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate?
(3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate has a molecular weight of 295.72 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate is sourced from PubChem (CID 86713626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).