[(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate

C16H15FO4S — CID 138965825

IUPAC[(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1Cc2ccccc2O[C@@H]1c1ccccc1F
InChIInChI=1S/C16H15FO4S/c1-22(18,19)21-15-10-11-6-2-5-9-14(11)20-16(15)12-7-3-4-8-13(12)17/h2-9,15-16H,10H2,1H3/t15-,16+/m0/s1
InChIKeyRXUGHLPRRAVOKO-JKSUJKDBSA-N
MW322.36 g/mol
LogP2.85
Rot. Bonds3

About [(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate

[(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate (PubChem CID 138965825) has the molecular formula C16H15FO4S and a molecular weight of 322.36 g/mol. Its IUPAC name is [(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate
PubChem CID138965825
Molecular FormulaC16H15FO4S
Molecular Weight322.36 g/mol
Exact Mass322.07
IUPAC Name[(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1Cc2ccccc2O[C@@H]1c1ccccc1F
InChIInChI=1S/C16H15FO4S/c1-22(18,19)21-15-10-11-6-2-5-9-14(11)20-16(15)12-7-3-4-8-13(12)17/h2-9,15-16H,10H2,1H3/t15-,16+/m0/s1
InChIKeyRXUGHLPRRAVOKO-JKSUJKDBSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.85
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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Related Compounds

Flavan
CID 94156
7-(2-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017346
Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
3-Flavanol
CID 3707243
6-(4-Propan-2-yloxyphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729380
3-Flavanol, trans-(+)-
CID 7309334
(2S)-flavan
CID 1232441
7-(2-Benzyloxy-phenyl)-heptanesulfonyl chloride
CID 25017342
Ethanesulfonic acid, 2-(2-(2-(octylphenoxy)ethoxy)ethoxy)-, sodium salt
CID 23673608
(3Z)-6-fluoro-3-[(E)-3-phenylprop-2-enylidene]-4H-chromene
CID 57395824
2-(2-fluorophenyl)-2H-chromene
CID 118481848
4-ethoxy-2-(4-fluorophenyl)-2H-chromene
CID 3497999

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate?
The IUPAC name of [(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate (CID 138965825) is [(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1Cc2ccccc2O[C@@H]1c1ccccc1F.
What is the InChIKey of [(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate?
The InChIKey is RXUGHLPRRAVOKO-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H15FO4S/c1-22(18,19)21-15-10-11-6-2-5-9-14(11)20-16(15)12-7-3-4-8-13(12)17/h2-9,15-16H,10H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate?
[(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate has a molecular weight of 322.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate is sourced from PubChem (CID 138965825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).