[(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate

C15H24O10S3 — CID 98531443

IUPAC[(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate
SMILESCOc1ccc(OCCS(=O)(=O)[C@@H](CCOS(C)(=O)=O)COS(C)(=O)=O)cc1
InChIInChI=1S/C15H24O10S3/c1-22-13-4-6-14(7-5-13)23-10-11-28(20,21)15(12-25-27(3,18)19)8-9-24-26(2,16)17/h4-7,15H,8-12H2,1-3H3/t15-/m0/s1
InChIKeyKVYCFKPRCCKGDX-HNNXBMFYSA-N
MW460.55 g/mol
LogP0.20
Rot. Bonds13

About [(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate

[(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate (PubChem CID 98531443) has the molecular formula C15H24O10S3 and a molecular weight of 460.55 g/mol. Its IUPAC name is [(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate
PubChem CID98531443
Molecular FormulaC15H24O10S3
Molecular Weight460.55 g/mol
Exact Mass460.05
IUPAC Name[(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate
SMILESCOc1ccc(OCCS(=O)(=O)[C@@H](CCOS(C)(=O)=O)COS(C)(=O)=O)cc1
InChIInChI=1S/C15H24O10S3/c1-22-13-4-6-14(7-5-13)23-10-11-28(20,21)15(12-25-27(3,18)19)8-9-24-26(2,16)17/h4-7,15H,8-12H2,1-3H3/t15-/m0/s1
InChIKeyKVYCFKPRCCKGDX-HNNXBMFYSA-N
XLogP0.20
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate?
The IUPAC name of [(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate (CID 98531443) is [(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate.
What is the SMILES notation for [(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate?
The canonical SMILES for [(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate is COc1ccc(OCCS(=O)(=O)[C@@H](CCOS(C)(=O)=O)COS(C)(=O)=O)cc1.
What is the InChIKey of [(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate?
The InChIKey is KVYCFKPRCCKGDX-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H24O10S3/c1-22-13-4-6-14(7-5-13)23-10-11-28(20,21)15(12-25-27(3,18)19)8-9-24-26(2,16)17/h4-7,15H,8-12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate?
[(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate has a molecular weight of 460.55 g/mol, XLogP of 0.20, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate is sourced from PubChem (CID 98531443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).