5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid

C16H25NO5S — CID 87951931

IUPAC5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid
SMILESCC/C=C/C1=CC=CC(C)(S(=O)(=O)O)C1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5S/c1-6-7-9-12-10-8-11-16(5,23(19,20)21)13(12)17-14(18)22-15(2,3)4/h7-11,13H,6H2,1-5H3,(H,17,18)(H,19,20,21)/b9-7+
InChIKeyTZLURZQYHINTCO-VQHVLOKHSA-N
MW343.45 g/mol
LogP2.99
Rot. Bonds4

About 5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid

5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 87951931) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid
PubChem CID87951931
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid
SMILESCC/C=C/C1=CC=CC(C)(S(=O)(=O)O)C1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5S/c1-6-7-9-12-10-8-11-16(5,23(19,20)21)13(12)17-14(18)22-15(2,3)4/h7-11,13H,6H2,1-5H3,(H,17,18)(H,19,20,21)/b9-7+
InChIKeyTZLURZQYHINTCO-VQHVLOKHSA-N
XLogP2.99
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]carbamate
CID 67935922
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate
CID 131123206
tert-butyl N-(2,2-dimethyl-3-oxocyclobutyl)carbamate
CID 84679804
tert-butyl N-[(2S)-spiro[2.4]heptan-2-yl]carbamate
CID 98042480
tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate
CID 122163856
tert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate
CID 87955796
CID 58186857
CID 58186857
trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 15819068
[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate
CID 121317441
tert-butyl N-spiro[2.5]octan-2-ylcarbamate
CID 86276839
5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid
CID 174445303

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid (CID 87951931) is 5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid is CC/C=C/C1=CC=CC(C)(S(=O)(=O)O)C1NC(=O)OC(C)(C)C.
What is the InChIKey of 5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is TZLURZQYHINTCO-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-6-7-9-12-10-8-11-16(5,23(19,20)21)13(12)17-14(18)22-15(2,3)4/h7-11,13H,6H2,1-5H3,(H,17,18)(H,19,20,21)/b9-7+.
What are the key properties of 5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid?
5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 343.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 87951931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).