oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate

C13H14ClFO5S — CID 65375844

IUPACoxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
SMILESCc1c(C(=O)OCC2CCCO2)cc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H14ClFO5S/c1-8-11(5-9(15)6-12(8)21(14,17)18)13(16)20-7-10-3-2-4-19-10/h5-6,10H,2-4,7H2,1H3
InChIKeyYRTATYBHCGCZKB-UHFFFAOYSA-N
MW336.77 g/mol
LogP2.40
Rot. Bonds4

About oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate

oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate (PubChem CID 65375844) has the molecular formula C13H14ClFO5S and a molecular weight of 336.77 g/mol. Its IUPAC name is oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
PubChem CID65375844
Molecular FormulaC13H14ClFO5S
Molecular Weight336.77 g/mol
Exact Mass336.02
IUPAC Nameoxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
SMILESCc1c(C(=O)OCC2CCCO2)cc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H14ClFO5S/c1-8-11(5-9(15)6-12(8)21(14,17)18)13(16)20-7-10-3-2-4-19-10/h5-6,10H,2-4,7H2,1H3
InChIKeyYRTATYBHCGCZKB-UHFFFAOYSA-N
XLogP2.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65398293
oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate
CID 61279294
oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate
CID 65379651
cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate
CID 66322090
2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65374927
oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate
CID 107018460
oxolan-2-ylmethyl 5-amino-2-methylpyridine-3-carboxylate
CID 61310245
oxolan-2-ylmethyl 2-ethoxy-3-fluorobenzoate
CID 71988295
oxolan-2-ylmethyl 5-acetamido-2-fluorobenzoate
CID 60568275
[(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate
CID 39902965
oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 79884542
oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
CID 60730484

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
The IUPAC name of oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate (CID 65375844) is oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate.
What is the SMILES notation for oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
The canonical SMILES for oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate is Cc1c(C(=O)OCC2CCCO2)cc(F)cc1S(=O)(=O)Cl.
What is the InChIKey of oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
The InChIKey is YRTATYBHCGCZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO5S/c1-8-11(5-9(15)6-12(8)21(14,17)18)13(16)20-7-10-3-2-4-19-10/h5-6,10H,2-4,7H2,1H3.
What are the key properties of oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate has a molecular weight of 336.77 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate is sourced from PubChem (CID 65375844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).