4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]

C19H24BNO4S — CID 160779888

IUPAC4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]
SMILESC[N+]1(C)CCCO[B-]12OCc1ccc(CS(=O)(=O)c3ccccc3)cc12
InChIInChI=1S/C19H24BNO4S/c1-21(2)11-6-12-24-20(21)19-13-16(9-10-17(19)14-25-20)15-26(22,23)18-7-4-3-5-8-18/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3
InChIKeyRXJSLQIDNSVBHB-UHFFFAOYSA-N
MW373.28 g/mol
LogP1.83
Rot. Bonds3

About 4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]

4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] (PubChem CID 160779888) has the molecular formula C19H24BNO4S and a molecular weight of 373.28 g/mol. Its IUPAC name is 4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene].

Molecular Properties

Compound Name4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]
PubChem CID160779888
Molecular FormulaC19H24BNO4S
Molecular Weight373.28 g/mol
Exact Mass373.15
IUPAC Name4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]
SMILESC[N+]1(C)CCCO[B-]12OCc1ccc(CS(=O)(=O)c3ccccc3)cc12
InChIInChI=1S/C19H24BNO4S/c1-21(2)11-6-12-24-20(21)19-13-16(9-10-17(19)14-25-20)15-26(22,23)18-7-4-3-5-8-18/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3
InChIKeyRXJSLQIDNSVBHB-UHFFFAOYSA-N
XLogP1.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]?
The IUPAC name of 4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] (CID 160779888) is 4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene].
What is the SMILES notation for 4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]?
The canonical SMILES for 4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] is C[N+]1(C)CCCO[B-]12OCc1ccc(CS(=O)(=O)c3ccccc3)cc12.
What is the InChIKey of 4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]?
The InChIKey is RXJSLQIDNSVBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BNO4S/c1-21(2)11-6-12-24-20(21)19-13-16(9-10-17(19)14-25-20)15-26(22,23)18-7-4-3-5-8-18/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3.
What are the key properties of 4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]?
4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] has a molecular weight of 373.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] is sourced from PubChem (CID 160779888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).