3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate

C14H16O7S — CID 19927657

IUPAC3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate
SMILESCOc1cc2ccc(=O)oc2cc1OCCCOS(C)(=O)=O
InChIInChI=1S/C14H16O7S/c1-18-12-8-10-4-5-14(15)21-11(10)9-13(12)19-6-3-7-20-22(2,16)17/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyKETNGKMISUFPDR-UHFFFAOYSA-N
MW328.34 g/mol
LogP1.55
Rot. Bonds7

About 3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate

3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate (PubChem CID 19927657) has the molecular formula C14H16O7S and a molecular weight of 328.34 g/mol. Its IUPAC name is 3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate.

Molecular Properties

Compound Name3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate
PubChem CID19927657
Molecular FormulaC14H16O7S
Molecular Weight328.34 g/mol
Exact Mass328.06
IUPAC Name3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate
SMILESCOc1cc2ccc(=O)oc2cc1OCCCOS(C)(=O)=O
InChIInChI=1S/C14H16O7S/c1-18-12-8-10-4-5-14(15)21-11(10)9-13(12)19-6-3-7-20-22(2,16)17/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyKETNGKMISUFPDR-UHFFFAOYSA-N
XLogP1.55
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate?
The IUPAC name of 3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate (CID 19927657) is 3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate.
What is the SMILES notation for 3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate?
The canonical SMILES for 3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate is COc1cc2ccc(=O)oc2cc1OCCCOS(C)(=O)=O.
What is the InChIKey of 3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate?
The InChIKey is KETNGKMISUFPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7S/c1-18-12-8-10-4-5-14(15)21-11(10)9-13(12)19-6-3-7-20-22(2,16)17/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate?
3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate has a molecular weight of 328.34 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate is sourced from PubChem (CID 19927657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).