3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid

C26H24NO6S+ — CID 87099004

IUPAC3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid
SMILESO=C(O)C1CCOS(=O)[N+]1(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23NO6S/c28-25(29)24-14-15-33-34(31)27(24,16-18-8-2-1-3-9-18)26(30)32-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2/p+1
InChIKeyQETMOOSZIGYXPF-UHFFFAOYSA-O
MW478.55 g/mol
LogP4.40
Rot. Bonds5

About 3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid

3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid (PubChem CID 87099004) has the molecular formula C26H24NO6S+ and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid
PubChem CID87099004
Molecular FormulaC26H24NO6S+
Molecular Weight478.55 g/mol
Exact Mass478.13
IUPAC Name3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid
SMILESO=C(O)C1CCOS(=O)[N+]1(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23NO6S/c28-25(29)24-14-15-33-34(31)27(24,16-18-8-2-1-3-9-18)26(30)32-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2/p+1
InChIKeyQETMOOSZIGYXPF-UHFFFAOYSA-O
XLogP4.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate
CID 66670917
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061
(2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid
CID 66670836
4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate
CID 70853349
2-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxobut-2-enoic acid
CID 164579750
(2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 70065892
(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-fluoropyrrolidine-2-carboxylic acid
CID 171558951
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate
CID 138965943
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl carbamate;hydrochloride
CID 66959107
9H-fluoren-9-ylmethyl carbonofluoridate
CID 10131014

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid?
The IUPAC name of 3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid (CID 87099004) is 3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid.
What is the SMILES notation for 3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid?
The canonical SMILES for 3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid is O=C(O)C1CCOS(=O)[N+]1(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid?
The InChIKey is QETMOOSZIGYXPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23NO6S/c28-25(29)24-14-15-33-34(31)27(24,16-18-8-2-1-3-9-18)26(30)32-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2/p+1.
What are the key properties of 3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid?
3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid is sourced from PubChem (CID 87099004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).