[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate

C18H19FO5S — CID 16655123

IUPAC[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H]2CCc3cc(F)ccc3O2)cc1
InChIInChI=1S/C18H19FO5S/c1-12-2-6-15(7-3-12)25(21,22)23-11-16(20)18-8-4-13-10-14(19)5-9-17(13)24-18/h2-3,5-7,9-10,16,18,20H,4,8,11H2,1H3/t16-,18+/m1/s1
InChIKeySRYHEPKRXGABEM-AEFFLSMTSA-N
MW366.41 g/mol
LogP2.59
Rot. Bonds5

About [(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate

[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate (PubChem CID 16655123) has the molecular formula C18H19FO5S and a molecular weight of 366.41 g/mol. Its IUPAC name is [(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
PubChem CID16655123
Molecular FormulaC18H19FO5S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Name[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H]2CCc3cc(F)ccc3O2)cc1
InChIInChI=1S/C18H19FO5S/c1-12-2-6-15(7-3-12)25(21,22)23-11-16(20)18-8-4-13-10-14(19)5-9-17(13)24-18/h2-3,5-7,9-10,16,18,20H,4,8,11H2,1H3/t16-,18+/m1/s1
InChIKeySRYHEPKRXGABEM-AEFFLSMTSA-N
XLogP2.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate (CID 16655123) is [(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H]2CCc3cc(F)ccc3O2)cc1.
What is the InChIKey of [(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The InChIKey is SRYHEPKRXGABEM-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H19FO5S/c1-12-2-6-15(7-3-12)25(21,22)23-11-16(20)18-8-4-13-10-14(19)5-9-17(13)24-18/h2-3,5-7,9-10,16,18,20H,4,8,11H2,1H3/t16-,18+/m1/s1.
What are the key properties of [(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate has a molecular weight of 366.41 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 16655123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).