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

C12H12ClFO5S — CID 81479311

IUPACoxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)OC2CCOC2)c1F
InChIInChI=1S/C12H12ClFO5S/c1-7-4-9(20(13,16)17)5-10(11(7)14)12(15)19-8-2-3-18-6-8/h4-5,8H,2-3,6H2,1H3
InChIKeyPLQPZMDCXFQDLD-UHFFFAOYSA-N
MW322.74 g/mol
LogP2.01
Rot. Bonds3

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

oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate (PubChem CID 81479311) has the molecular formula C12H12ClFO5S and a molecular weight of 322.74 g/mol. Its IUPAC name is oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Nameoxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
PubChem CID81479311
Molecular FormulaC12H12ClFO5S
Molecular Weight322.74 g/mol
Exact Mass322.01
IUPAC Nameoxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)OC2CCOC2)c1F
InChIInChI=1S/C12H12ClFO5S/c1-7-4-9(20(13,16)17)5-10(11(7)14)12(15)19-8-2-3-18-6-8/h4-5,8H,2-3,6H2,1H3
InChIKeyPLQPZMDCXFQDLD-UHFFFAOYSA-N
XLogP2.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82749000
cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65396566
cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65395992
oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate
CID 65374517
oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate
CID 65375874
4-fluoro-3-methyl-5-(morpholine-4-carbonyl)benzenesulfonyl chloride
CID 81478255
oxolan-3-yl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65376083
oxan-4-yl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65376066
oxolan-3-yl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79818410
oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate
CID 102608614
oxan-4-yl 2-methyl-5-sulfamoylbenzoate
CID 65382296
oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate
CID 107100831

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate?
The IUPAC name of oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate (CID 81479311) is oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate.
What is the SMILES notation for oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate?
The canonical SMILES for oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate is Cc1cc(S(=O)(=O)Cl)cc(C(=O)OC2CCOC2)c1F.
What is the InChIKey of oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate?
The InChIKey is PLQPZMDCXFQDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO5S/c1-7-4-9(20(13,16)17)5-10(11(7)14)12(15)19-8-2-3-18-6-8/h4-5,8H,2-3,6H2,1H3.
What are the key properties of oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate?
oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate has a molecular weight of 322.74 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 81479311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).