[8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate

C17H17FO5S2 — CID 18694190

IUPAC[8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCc2cc(F)cc(S(=O)c3ccccc3)c2O1
InChIInChI=1S/C17H17FO5S2/c1-25(20,21)22-11-14-8-7-12-9-13(18)10-16(17(12)23-14)24(19)15-5-3-2-4-6-15/h2-6,9-10,14H,7-8,11H2,1H3
InChIKeyUEGGPDGJQOQTIJ-UHFFFAOYSA-N
MW384.45 g/mol
LogP2.66
Rot. Bonds5

About [8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate

[8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate (PubChem CID 18694190) has the molecular formula C17H17FO5S2 and a molecular weight of 384.45 g/mol. Its IUPAC name is [8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate
PubChem CID18694190
Molecular FormulaC17H17FO5S2
Molecular Weight384.45 g/mol
Exact Mass384.05
IUPAC Name[8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCc2cc(F)cc(S(=O)c3ccccc3)c2O1
InChIInChI=1S/C17H17FO5S2/c1-25(20,21)22-11-14-8-7-12-9-13(18)10-16(17(12)23-14)24(19)15-5-3-2-4-6-15/h2-6,9-10,14H,7-8,11H2,1H3
InChIKeyUEGGPDGJQOQTIJ-UHFFFAOYSA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aS,10bS)-10b-(3,4-difluorophenyl)sulfonyl-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25165410
(6aR,7S,10aS)-1,4-difluoro-7-(2-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25165995
(4S,4aS,10bS)-10b-(3,5-difluorophenyl)sulfonyl-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 58445369
4-Ethyl-phenoxathiine 10,10-dioxide
CID 10730054
4-Methyl-phenoxathiine 10,10-dioxide
CID 44307520
1-(1-Methoxy-ethyl)-phenoxathiine 10,10-dioxide
CID 10637239
1-(1-Fluoroethyl)phenoxathiine 10,10-dioxide
CID 10540536
(7-Fluoro-3,4-dihydro-2H-chromen-2-YL)methyl 4-methylbenzenesulfonate
CID 86652972
(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol
CID 24865497
(2S)-6-fluoro-2-[(4-methylphenyl)sulfinylmethyl]-3,4-dihydro-2H-chromene
CID 101958550
(6-fluoro-8-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate
CID 18694142
(8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate
CID 18694176

Frequently Asked Questions

What is the IUPAC name of [8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate?
The IUPAC name of [8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate (CID 18694190) is [8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate.
What is the SMILES notation for [8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate?
The canonical SMILES for [8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CCc2cc(F)cc(S(=O)c3ccccc3)c2O1.
What is the InChIKey of [8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate?
The InChIKey is UEGGPDGJQOQTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO5S2/c1-25(20,21)22-11-14-8-7-12-9-13(18)10-16(17(12)23-14)24(19)15-5-3-2-4-6-15/h2-6,9-10,14H,7-8,11H2,1H3.
What are the key properties of [8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate?
[8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate has a molecular weight of 384.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate is sourced from PubChem (CID 18694190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).