[3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate

C33H36O12S4 — CID 139747657

IUPAC[3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCC(COS(=O)(=O)Cc1ccccc1)(COS(=O)(=O)Cc1ccccc1)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C33H36O12S4/c34-46(35,21-29-13-5-1-6-14-29)42-25-33(26-43-47(36,37)22-30-15-7-2-8-16-30,27-44-48(38,39)23-31-17-9-3-10-18-31)28-45-49(40,41)24-32-19-11-4-12-20-32/h1-20H,21-28H2
InChIKeyRFBJCOJQGTXVEH-UHFFFAOYSA-N
MW752.91 g/mol
LogP4.16
Rot. Bonds20

About [3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate

[3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate (PubChem CID 139747657) has the molecular formula C33H36O12S4 and a molecular weight of 752.91 g/mol. Its IUPAC name is [3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate.

Molecular Properties

Compound Name[3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate
PubChem CID139747657
Molecular FormulaC33H36O12S4
Molecular Weight752.91 g/mol
Exact Mass752.11
IUPAC Name[3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCC(COS(=O)(=O)Cc1ccccc1)(COS(=O)(=O)Cc1ccccc1)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C33H36O12S4/c34-46(35,21-29-13-5-1-6-14-29)42-25-33(26-43-47(36,37)22-30-15-7-2-8-16-30,27-44-48(38,39)23-31-17-9-3-10-18-31)28-45-49(40,41)24-32-19-11-4-12-20-32/h1-20H,21-28H2
InChIKeyRFBJCOJQGTXVEH-UHFFFAOYSA-N
XLogP4.16
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.91
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 [3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate?
The IUPAC name of [3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate (CID 139747657) is [3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate.
What is the SMILES notation for [3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate?
The canonical SMILES for [3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)OCC(COS(=O)(=O)Cc1ccccc1)(COS(=O)(=O)Cc1ccccc1)COS(=O)(=O)Cc1ccccc1.
What is the InChIKey of [3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate?
The InChIKey is RFBJCOJQGTXVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O12S4/c34-46(35,21-29-13-5-1-6-14-29)42-25-33(26-43-47(36,37)22-30-15-7-2-8-16-30,27-44-48(38,39)23-31-17-9-3-10-18-31)28-45-49(40,41)24-32-19-11-4-12-20-32/h1-20H,21-28H2.
What are the key properties of [3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate?
[3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate has a molecular weight of 752.91 g/mol, XLogP of 4.16, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzylsulfonyloxy-2,2-bis(benzylsulfonyloxymethyl)propyl] phenylmethanesulfonate is sourced from PubChem (CID 139747657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).