(4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate

C10H14O5S — CID 167996700

IUPAC(4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCC2C(=O)C=COC2C1
InChIInChI=1S/C10H14O5S/c1-16(12,13)15-7-2-3-8-9(11)4-5-14-10(8)6-7/h4-5,7-8,10H,2-3,6H2,1H3
InChIKeyDFIBNKDAECMRQD-UHFFFAOYSA-N
MW246.28 g/mol
LogP0.61
Rot. Bonds2

About (4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate

(4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate (PubChem CID 167996700) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is (4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate.

Molecular Properties

Compound Name(4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate
PubChem CID167996700
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name(4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCC2C(=O)C=COC2C1
InChIInChI=1S/C10H14O5S/c1-16(12,13)15-7-2-3-8-9(11)4-5-14-10(8)6-7/h4-5,7-8,10H,2-3,6H2,1H3
InChIKeyDFIBNKDAECMRQD-UHFFFAOYSA-N
XLogP0.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate?
The IUPAC name of (4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate (CID 167996700) is (4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate.
What is the SMILES notation for (4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate?
The canonical SMILES for (4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate is CS(=O)(=O)OC1CCC2C(=O)C=COC2C1.
What is the InChIKey of (4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate?
The InChIKey is DFIBNKDAECMRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-16(12,13)15-7-2-3-8-9(11)4-5-14-10(8)6-7/h4-5,7-8,10H,2-3,6H2,1H3.
What are the key properties of (4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate?
(4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate has a molecular weight of 246.28 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) methanesulfonate is sourced from PubChem (CID 167996700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).