[(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate

C17H19FO6S2 — CID 89361000

IUPAC[(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CCc2ccc(S(=O)(=O)C3C=C(F)C=CC3)cc2O1
InChIInChI=1S/C17H19FO6S2/c1-25(19,20)23-11-14-7-5-12-6-8-16(10-17(12)24-14)26(21,22)15-4-2-3-13(18)9-15/h2-3,6,8-10,14-15H,4-5,7,11H2,1H3/t14-,15?/m1/s1
InChIKeyLAHIDCOPPHZRJH-GICMACPYSA-N
MW402.47 g/mol
LogP2.31
Rot. Bonds5

About [(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate

[(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate (PubChem CID 89361000) has the molecular formula C17H19FO6S2 and a molecular weight of 402.47 g/mol. Its IUPAC name is [(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate
PubChem CID89361000
Molecular FormulaC17H19FO6S2
Molecular Weight402.47 g/mol
Exact Mass402.06
IUPAC Name[(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CCc2ccc(S(=O)(=O)C3C=C(F)C=CC3)cc2O1
InChIInChI=1S/C17H19FO6S2/c1-25(19,20)23-11-14-7-5-12-6-8-16(10-17(12)24-14)26(21,22)15-4-2-3-13(18)9-15/h2-3,6,8-10,14-15H,4-5,7,11H2,1H3/t14-,15?/m1/s1
InChIKeyLAHIDCOPPHZRJH-GICMACPYSA-N
XLogP2.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.31
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 [(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate (CID 89361000) is [(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1CCc2ccc(S(=O)(=O)C3C=C(F)C=CC3)cc2O1.
What is the InChIKey of [(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate?
The InChIKey is LAHIDCOPPHZRJH-GICMACPYSA-N. The full InChI is InChI=1S/C17H19FO6S2/c1-25(19,20)23-11-14-7-5-12-6-8-16(10-17(12)24-14)26(21,22)15-4-2-3-13(18)9-15/h2-3,6,8-10,14-15H,4-5,7,11H2,1H3/t14-,15?/m1/s1.
What are the key properties of [(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate?
[(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate has a molecular weight of 402.47 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate is sourced from PubChem (CID 89361000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).