(3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate

C12H16F2O4S — CID 57174363

IUPAC(3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate
SMILESCC(F)(F)CC(OCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C12H16F2O4S/c1-12(13,14)8-11(18-19(2,15)16)17-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyQBUPRCGEESJZGW-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.55
Rot. Bonds7

About (3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate

(3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate (PubChem CID 57174363) has the molecular formula C12H16F2O4S and a molecular weight of 294.32 g/mol. Its IUPAC name is (3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate.

Molecular Properties

Compound Name(3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate
PubChem CID57174363
Molecular FormulaC12H16F2O4S
Molecular Weight294.32 g/mol
Exact Mass294.07
IUPAC Name(3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate
SMILESCC(F)(F)CC(OCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C12H16F2O4S/c1-12(13,14)8-11(18-19(2,15)16)17-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyQBUPRCGEESJZGW-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate?
The IUPAC name of (3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate (CID 57174363) is (3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate.
What is the SMILES notation for (3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate?
The canonical SMILES for (3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate is CC(F)(F)CC(OCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of (3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate?
The InChIKey is QBUPRCGEESJZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O4S/c1-12(13,14)8-11(18-19(2,15)16)17-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of (3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate?
(3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate has a molecular weight of 294.32 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-1-phenylmethoxybutyl) methanesulfonate is sourced from PubChem (CID 57174363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).