tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate

C10H13ClO5S — CID 65398469

IUPACtert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
SMILESCc1oc(C(=O)OC(C)(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H13ClO5S/c1-6-8(17(11,13)14)5-7(15-6)9(12)16-10(2,3)4/h5H,1-4H3
InChIKeyWLAVRMDSVIMFAA-UHFFFAOYSA-N
MW280.73 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate

tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate (PubChem CID 65398469) has the molecular formula C10H13ClO5S and a molecular weight of 280.73 g/mol. Its IUPAC name is tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
PubChem CID65398469
Molecular FormulaC10H13ClO5S
Molecular Weight280.73 g/mol
Exact Mass280.02
IUPAC Nametert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
SMILESCc1oc(C(=O)OC(C)(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H13ClO5S/c1-6-8(17(11,13)14)5-7(15-6)9(12)16-10(2,3)4/h5H,1-4H3
InChIKeyWLAVRMDSVIMFAA-UHFFFAOYSA-N
XLogP2.47
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
The IUPAC name of tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate (CID 65398469) is tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate.
What is the SMILES notation for tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
The canonical SMILES for tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate is Cc1oc(C(=O)OC(C)(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
The InChIKey is WLAVRMDSVIMFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO5S/c1-6-8(17(11,13)14)5-7(15-6)9(12)16-10(2,3)4/h5H,1-4H3.
What are the key properties of tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate has a molecular weight of 280.73 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate is sourced from PubChem (CID 65398469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).