3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]

C14H12BO6S- — CID 58795482

IUPAC3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]
SMILESCc1ccc2c(c1)O[B-]1(O2)Oc2ccc(S(C)(=O)=O)cc2O1
InChIInChI=1S/C14H12BO6S/c1-9-3-5-11-13(7-9)20-15(18-11)19-12-6-4-10(22(2,16)17)8-14(12)21-15/h3-8H,1-2H3/q-1
InChIKeyLHFVAPWBMJOESR-UHFFFAOYSA-N
MW319.12 g/mol
LogP2.08
Rot. Bonds1

About 3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]

3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] (PubChem CID 58795482) has the molecular formula C14H12BO6S- and a molecular weight of 319.12 g/mol. Its IUPAC name is 3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene].

Molecular Properties

Compound Name3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]
PubChem CID58795482
Molecular FormulaC14H12BO6S-
Molecular Weight319.12 g/mol
Exact Mass319.05
IUPAC Name3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]
SMILESCc1ccc2c(c1)O[B-]1(O2)Oc2ccc(S(C)(=O)=O)cc2O1
InChIInChI=1S/C14H12BO6S/c1-9-3-5-11-13(7-9)20-15(18-11)19-12-6-4-10(22(2,16)17)8-14(12)21-15/h3-8H,1-2H3/q-1
InChIKeyLHFVAPWBMJOESR-UHFFFAOYSA-N
XLogP2.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]?
The IUPAC name of 3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] (CID 58795482) is 3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene].
What is the SMILES notation for 3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]?
The canonical SMILES for 3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] is Cc1ccc2c(c1)O[B-]1(O2)Oc2ccc(S(C)(=O)=O)cc2O1.
What is the InChIKey of 3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]?
The InChIKey is LHFVAPWBMJOESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BO6S/c1-9-3-5-11-13(7-9)20-15(18-11)19-12-6-4-10(22(2,16)17)8-14(12)21-15/h3-8H,1-2H3/q-1.
What are the key properties of 3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]?
3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] has a molecular weight of 319.12 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3'-methylsulfonyl-8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] is sourced from PubChem (CID 58795482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).