6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid

C19H23NO7S — CID 89158731

IUPAC6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2(NC(=O)OC(C)(C)C)C=CC=CC2C(=O)O)cc1
InChIInChI=1S/C19H23NO7S/c1-13-8-10-14(11-9-13)28(24,25)27-19(20-17(23)26-18(2,3)4)12-6-5-7-15(19)16(21)22/h5-12,15H,1-4H3,(H,20,23)(H,21,22)
InChIKeyVGFSGSNSAQVXCL-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.75
Rot. Bonds5

About 6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid

6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 89158731) has the molecular formula C19H23NO7S and a molecular weight of 409.46 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID89158731
Molecular FormulaC19H23NO7S
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC Name6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2(NC(=O)OC(C)(C)C)C=CC=CC2C(=O)O)cc1
InChIInChI=1S/C19H23NO7S/c1-13-8-10-14(11-9-13)28(24,25)27-19(20-17(23)26-18(2,3)4)12-6-5-7-15(19)16(21)22/h5-12,15H,1-4H3,(H,20,23)(H,21,22)
InChIKeyVGFSGSNSAQVXCL-UHFFFAOYSA-N
XLogP2.75
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate
CID 129412871
(1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 89203492
tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 168861677
tert-butyl N-[3-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 177092415
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 102571019
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101036897

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid (CID 89158731) is 6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid is Cc1ccc(S(=O)(=O)OC2(NC(=O)OC(C)(C)C)C=CC=CC2C(=O)O)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is VGFSGSNSAQVXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO7S/c1-13-8-10-14(11-9-13)28(24,25)27-19(20-17(23)26-18(2,3)4)12-6-5-7-15(19)16(21)22/h5-12,15H,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid?
6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 409.46 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 89158731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).