[(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate

C17H15FO4S — CID 154713424

IUPAC[(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(c2)CC[C@@H](F)C3=O)cc1
InChIInChI=1S/C17H15FO4S/c1-11-2-6-14(7-3-11)23(20,21)22-13-5-8-15-12(10-13)4-9-16(18)17(15)19/h2-3,5-8,10,16H,4,9H2,1H3/t16-/m1/s1
InChIKeyQPZPUTPMYASCBH-MRXNPFEDSA-N
MW334.37 g/mol
LogP3.23
Rot. Bonds3

About [(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate

[(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate (PubChem CID 154713424) has the molecular formula C17H15FO4S and a molecular weight of 334.37 g/mol. Its IUPAC name is [(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate
PubChem CID154713424
Molecular FormulaC17H15FO4S
Molecular Weight334.37 g/mol
Exact Mass334.07
IUPAC Name[(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(c2)CC[C@@H](F)C3=O)cc1
InChIInChI=1S/C17H15FO4S/c1-11-2-6-14(7-3-11)23(20,21)22-13-5-8-15-12(10-13)4-9-16(18)17(15)19/h2-3,5-8,10,16H,4,9H2,1H3/t16-/m1/s1
InChIKeyQPZPUTPMYASCBH-MRXNPFEDSA-N
XLogP3.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.23
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

3-Hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
CID 5048592
Sodium 3-hydroxy-9,10-dioxoanthracene-2-sulfonate
CID 23663361
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate
CID 24989959
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] 4-fluorobenzenesulfonate
CID 24990330
(5,8-Dioxonaphthalen-1-yl) 4-methylbenzenesulfonate
CID 13330358
4-(3-Oxo-3-phenylprop-1-enyl)phenyl 4-fluorobenzene-1-sulfonate
CID 5709406
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 44446877
[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 44446882
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] benzenesulfonate
CID 44446875
(5,8-Dioxonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 164615170
(5,8-Dioxonaphthalen-2-yl) methanesulfonate
CID 164629170
5-Oxo-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 11098384

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate (CID 154713424) is [(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)CC[C@@H](F)C3=O)cc1.
What is the InChIKey of [(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate?
The InChIKey is QPZPUTPMYASCBH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15FO4S/c1-11-2-6-14(7-3-11)23(20,21)22-13-5-8-15-12(10-13)4-9-16(18)17(15)19/h2-3,5-8,10,16H,4,9H2,1H3/t16-/m1/s1.
What are the key properties of [(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate?
[(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate has a molecular weight of 334.37 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 154713424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).