oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate

C12H12ClFO5S — CID 65375874

IUPACoxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate
SMILESO=C(OC1CCOCC1)c1cc(F)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H12ClFO5S/c13-20(16,17)11-6-8(5-9(14)7-11)12(15)19-10-1-3-18-4-2-10/h5-7,10H,1-4H2
InChIKeyKBHCLPGQKYSEKQ-UHFFFAOYSA-N
MW322.74 g/mol
LogP2.09
Rot. Bonds3

About oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate

oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate (PubChem CID 65375874) has the molecular formula C12H12ClFO5S and a molecular weight of 322.74 g/mol. Its IUPAC name is oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate.

Molecular Properties

Compound Nameoxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate
PubChem CID65375874
Molecular FormulaC12H12ClFO5S
Molecular Weight322.74 g/mol
Exact Mass322.01
IUPAC Nameoxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate
SMILESO=C(OC1CCOCC1)c1cc(F)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H12ClFO5S/c13-20(16,17)11-6-8(5-9(14)7-11)12(15)19-10-1-3-18-4-2-10/h5-7,10H,1-4H2
InChIKeyKBHCLPGQKYSEKQ-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate?
The IUPAC name of oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate (CID 65375874) is oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate.
What is the SMILES notation for oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate?
The canonical SMILES for oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate is O=C(OC1CCOCC1)c1cc(F)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate?
The InChIKey is KBHCLPGQKYSEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO5S/c13-20(16,17)11-6-8(5-9(14)7-11)12(15)19-10-1-3-18-4-2-10/h5-7,10H,1-4H2.
What are the key properties of oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate?
oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate has a molecular weight of 322.74 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate is sourced from PubChem (CID 65375874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).