(4-butyl-2-oxochromen-7-yl) methanesulfonate

C14H16O5S — CID 2292397

IUPAC(4-butyl-2-oxochromen-7-yl) methanesulfonate
SMILESCCCCc1cc(=O)oc2cc(OS(C)(=O)=O)ccc12
InChIInChI=1S/C14H16O5S/c1-3-4-5-10-8-14(15)18-13-9-11(6-7-12(10)13)19-20(2,16)17/h6-9H,3-5H2,1-2H3
InChIKeyRMNLVUVRZGUJFY-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.47
Rot. Bonds5

About (4-butyl-2-oxochromen-7-yl) methanesulfonate

(4-butyl-2-oxochromen-7-yl) methanesulfonate (PubChem CID 2292397) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is (4-butyl-2-oxochromen-7-yl) methanesulfonate.

Molecular Properties

Compound Name(4-butyl-2-oxochromen-7-yl) methanesulfonate
PubChem CID2292397
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name(4-butyl-2-oxochromen-7-yl) methanesulfonate
SMILESCCCCc1cc(=O)oc2cc(OS(C)(=O)=O)ccc12
InChIInChI=1S/C14H16O5S/c1-3-4-5-10-8-14(15)18-13-9-11(6-7-12(10)13)19-20(2,16)17/h6-9H,3-5H2,1-2H3
InChIKeyRMNLVUVRZGUJFY-UHFFFAOYSA-N
XLogP2.47
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-butyl-2-oxochromen-7-yl) methanesulfonate?
The IUPAC name of (4-butyl-2-oxochromen-7-yl) methanesulfonate (CID 2292397) is (4-butyl-2-oxochromen-7-yl) methanesulfonate.
What is the SMILES notation for (4-butyl-2-oxochromen-7-yl) methanesulfonate?
The canonical SMILES for (4-butyl-2-oxochromen-7-yl) methanesulfonate is CCCCc1cc(=O)oc2cc(OS(C)(=O)=O)ccc12.
What is the InChIKey of (4-butyl-2-oxochromen-7-yl) methanesulfonate?
The InChIKey is RMNLVUVRZGUJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-3-4-5-10-8-14(15)18-13-9-11(6-7-12(10)13)19-20(2,16)17/h6-9H,3-5H2,1-2H3.
What are the key properties of (4-butyl-2-oxochromen-7-yl) methanesulfonate?
(4-butyl-2-oxochromen-7-yl) methanesulfonate has a molecular weight of 296.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-2-oxochromen-7-yl) methanesulfonate is sourced from PubChem (CID 2292397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).