[(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate

C19H24O7S2 — CID 11037362

IUPAC[(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@@H](COS(C)(=O)=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H24O7S2/c1-27(20,21)24-14-13-18(15-25-28(2,22)23)26-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-/m0/s1
InChIKeyAFPMKBLZHCCJLK-SFHVURJKSA-N
MW428.53 g/mol
LogP2.50
Rot. Bonds11

About [(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate

[(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate (PubChem CID 11037362) has the molecular formula C19H24O7S2 and a molecular weight of 428.53 g/mol. Its IUPAC name is [(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate
PubChem CID11037362
Molecular FormulaC19H24O7S2
Molecular Weight428.53 g/mol
Exact Mass428.10
IUPAC Name[(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@@H](COS(C)(=O)=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H24O7S2/c1-27(20,21)24-14-13-18(15-25-28(2,22)23)26-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-/m0/s1
InChIKeyAFPMKBLZHCCJLK-SFHVURJKSA-N
XLogP2.50
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate
CID 18432024
[(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate
CID 58779151
[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate
CID 10690263
[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate
CID 10506738
[(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate
CID 166437804
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate
CID 142685942
[3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate
CID 130303257
2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate
CID 19888378
[3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate
CID 53387275

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate?
The IUPAC name of [(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate (CID 11037362) is [(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate.
What is the SMILES notation for [(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate?
The canonical SMILES for [(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate is CS(=O)(=O)OCC[C@@H](COS(C)(=O)=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate?
The InChIKey is AFPMKBLZHCCJLK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24O7S2/c1-27(20,21)24-14-13-18(15-25-28(2,22)23)26-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-/m0/s1.
What are the key properties of [(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate?
[(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate has a molecular weight of 428.53 g/mol, XLogP of 2.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate is sourced from PubChem (CID 11037362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).