[(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate

C26H32O6S2 — CID 166437804

IUPAC[(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate
SMILESC[C@@H](C[C@H](CC(CCOS(C)(=O)=O)OS(C)(=O)=O)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C26H32O6S2/c1-20(23-14-13-22-11-7-8-12-24(22)18-23)17-25(21-9-5-4-6-10-21)19-26(32-34(3,29)30)15-16-31-33(2,27)28/h4-14,18,20,25-26H,15-17,19H2,1-3H3/t20-,25+,26?/m0/s1
InChIKeyACDHPASQWBJTFO-VHXDUDQTSA-N
MW504.67 g/mol
LogP5.22
Rot. Bonds12

About [(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate

[(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate (PubChem CID 166437804) has the molecular formula C26H32O6S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is [(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate.

Molecular Properties

Compound Name[(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate
PubChem CID166437804
Molecular FormulaC26H32O6S2
Molecular Weight504.67 g/mol
Exact Mass504.16
IUPAC Name[(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate
SMILESC[C@@H](C[C@H](CC(CCOS(C)(=O)=O)OS(C)(=O)=O)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C26H32O6S2/c1-20(23-14-13-22-11-7-8-12-24(22)18-23)17-25(21-9-5-4-6-10-21)19-26(32-34(3,29)30)15-16-31-33(2,27)28/h4-14,18,20,25-26H,15-17,19H2,1-3H3/t20-,25+,26?/m0/s1
InChIKeyACDHPASQWBJTFO-VHXDUDQTSA-N
XLogP5.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 55.22
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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Related Compounds

[(3R)-3-phenylpentyl] methanesulfonate
CID 58431268
3,4-diphenylbutyl methanesulfonate
CID 10063639
[(1S)-1-phenylethyl] methanesulfonate
CID 59868703
[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate
CID 18432024
[(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate
CID 11037362
2-(4-chloropentan-2-yl)naphthalene
CID 64719465
[3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate
CID 53387275
(1-iodo-7-methylsulfonyloxyheptan-4-yl) 2-methoxy-2-naphthalen-2-ylacetate
CID 11800451
2-(4-ethoxypentan-2-yl)naphthalene
CID 129253076
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
N-methyl-2-naphthalen-2-ylpropan-1-amine
CID 19847434
(6-methyl-4-phenylheptan-2-yl)benzene
CID 174190180

Frequently Asked Questions

What is the IUPAC name of [(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate?
The IUPAC name of [(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate (CID 166437804) is [(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate.
What is the SMILES notation for [(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate?
The canonical SMILES for [(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate is C[C@@H](C[C@H](CC(CCOS(C)(=O)=O)OS(C)(=O)=O)c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of [(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate?
The InChIKey is ACDHPASQWBJTFO-VHXDUDQTSA-N. The full InChI is InChI=1S/C26H32O6S2/c1-20(23-14-13-22-11-7-8-12-24(22)18-23)17-25(21-9-5-4-6-10-21)19-26(32-34(3,29)30)15-16-31-33(2,27)28/h4-14,18,20,25-26H,15-17,19H2,1-3H3/t20-,25+,26?/m0/s1.
What are the key properties of [(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate?
[(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate has a molecular weight of 504.67 g/mol, XLogP of 5.22, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate is sourced from PubChem (CID 166437804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).