oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate

C11H13ClO6S — CID 65374325

IUPACoxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
SMILESCc1oc(C(=O)OC2CCOCC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H13ClO6S/c1-7-10(19(12,14)15)6-9(17-7)11(13)18-8-2-4-16-5-3-8/h6,8H,2-5H2,1H3
InChIKeyXJHAGAWMHGKPQV-UHFFFAOYSA-N
MW308.74 g/mol
LogP1.85
Rot. Bonds3

About oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate

oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate (PubChem CID 65374325) has the molecular formula C11H13ClO6S and a molecular weight of 308.74 g/mol. Its IUPAC name is oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
PubChem CID65374325
Molecular FormulaC11H13ClO6S
Molecular Weight308.74 g/mol
Exact Mass308.01
IUPAC Nameoxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
SMILESCc1oc(C(=O)OC2CCOCC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H13ClO6S/c1-7-10(19(12,14)15)6-9(17-7)11(13)18-8-2-4-16-5-3-8/h6,8H,2-5H2,1H3
InChIKeyXJHAGAWMHGKPQV-UHFFFAOYSA-N
XLogP1.85
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
The IUPAC name of oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate (CID 65374325) is oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate.
What is the SMILES notation for oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
The canonical SMILES for oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate is Cc1oc(C(=O)OC2CCOCC2)cc1S(=O)(=O)Cl.
What is the InChIKey of oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
The InChIKey is XJHAGAWMHGKPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO6S/c1-7-10(19(12,14)15)6-9(17-7)11(13)18-8-2-4-16-5-3-8/h6,8H,2-5H2,1H3.
What are the key properties of oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate has a molecular weight of 308.74 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate is sourced from PubChem (CID 65374325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).