2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate

C18H19FO6S2 — CID 58668690

IUPAC2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C18H19FO6S2/c1-26(20,21)25-10-8-13-7-9-24-18-12-16(5-6-17(13)18)27(22,23)15-4-2-3-14(19)11-15/h2-6,11-13H,7-10H2,1H3
InChIKeyLKYMUPDRPPRXRR-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.89
Rot. Bonds6

About 2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate

2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate (PubChem CID 58668690) has the molecular formula C18H19FO6S2 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate
PubChem CID58668690
Molecular FormulaC18H19FO6S2
Molecular Weight414.48 g/mol
Exact Mass414.06
IUPAC Name2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C18H19FO6S2/c1-26(20,21)25-10-8-13-7-9-24-18-12-16(5-6-17(13)18)27(22,23)15-4-2-3-14(19)11-15/h2-6,11-13H,7-10H2,1H3
InChIKeyLKYMUPDRPPRXRR-UHFFFAOYSA-N
XLogP2.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate (CID 58668690) is 2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of 2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate?
The InChIKey is LKYMUPDRPPRXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO6S2/c1-26(20,21)25-10-8-13-7-9-24-18-12-16(5-6-17(13)18)27(22,23)15-4-2-3-14(19)11-15/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate?
2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate has a molecular weight of 414.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 58668690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).