(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate

C12H15FO4S — CID 129284139

IUPAC(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate
SMILESCC1(COS(C)(=O)=O)COc2cc(F)ccc2C1
InChIInChI=1S/C12H15FO4S/c1-12(8-17-18(2,14)15)6-9-3-4-10(13)5-11(9)16-7-12/h3-5H,6-8H2,1-2H3
InChIKeyPBEFBJTVZNIWLP-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.74
Rot. Bonds3

About (7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate

(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate (PubChem CID 129284139) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is (7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate
PubChem CID129284139
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate
SMILESCC1(COS(C)(=O)=O)COc2cc(F)ccc2C1
InChIInChI=1S/C12H15FO4S/c1-12(8-17-18(2,14)15)6-9-3-4-10(13)5-11(9)16-7-12/h3-5H,6-8H2,1-2H3
InChIKeyPBEFBJTVZNIWLP-UHFFFAOYSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate?
The IUPAC name of (7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate (CID 129284139) is (7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate.
What is the SMILES notation for (7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate?
The canonical SMILES for (7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate is CC1(COS(C)(=O)=O)COc2cc(F)ccc2C1.
What is the InChIKey of (7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate?
The InChIKey is PBEFBJTVZNIWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-12(8-17-18(2,14)15)6-9-3-4-10(13)5-11(9)16-7-12/h3-5H,6-8H2,1-2H3.
What are the key properties of (7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate?
(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate has a molecular weight of 274.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)methyl methanesulfonate is sourced from PubChem (CID 129284139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).