(2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate

C15H19NO5S — CID 46845587

IUPAC(2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate
SMILESC=C=CC(OC(=O)NOS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H19NO5S/c1-5-6-14(11(2)3)20-15(17)16-21-22(18,19)13-9-7-12(4)8-10-13/h6-11,14H,1H2,2-4H3,(H,16,17)
InChIKeyLBLDHIJMRPPTOS-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.71
Rot. Bonds6

About (2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate

(2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate (PubChem CID 46845587) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is (2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate
PubChem CID46845587
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name(2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate
SMILESC=C=CC(OC(=O)NOS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H19NO5S/c1-5-6-14(11(2)3)20-15(17)16-21-22(18,19)13-9-7-12(4)8-10-13/h6-11,14H,1H2,2-4H3,(H,16,17)
InChIKeyLBLDHIJMRPPTOS-UHFFFAOYSA-N
XLogP2.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate
CID 15186598
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate
CID 13230226
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 176535441
(6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate
CID 145442713
(cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate
CID 135072791
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
(methoxyamino) 4-methylbenzenesulfonate
CID 175159749

Frequently Asked Questions

What is the IUPAC name of (2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate?
The IUPAC name of (2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate (CID 46845587) is (2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate?
The canonical SMILES for (2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate is C=C=CC(OC(=O)NOS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of (2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate?
The InChIKey is LBLDHIJMRPPTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-5-6-14(11(2)3)20-15(17)16-21-22(18,19)13-9-7-12(4)8-10-13/h6-11,14H,1H2,2-4H3,(H,16,17).
What are the key properties of (2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate?
(2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate has a molecular weight of 325.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate is sourced from PubChem (CID 46845587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).