ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate

C16H25NO5S — CID 91051240

IUPACethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
SMILESCCOS(=O)(=O)c1c(C)cc(C)c(NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C16H25NO5S/c1-8-21-23(19,20)14-11(3)9-10(2)13(12(14)4)17-15(18)22-16(5,6)7/h9H,8H2,1-7H3,(H,17,18)
InChIKeyOIGFSJFTWLQPQU-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.68
Rot. Bonds4

About ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate

ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate (PubChem CID 91051240) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate.

Molecular Properties

Compound Nameethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
PubChem CID91051240
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Nameethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
SMILESCCOS(=O)(=O)c1c(C)cc(C)c(NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C16H25NO5S/c1-8-21-23(19,20)14-11(3)9-10(2)13(12(14)4)17-15(18)22-16(5,6)7/h9H,8H2,1-7H3,(H,17,18)
InChIKeyOIGFSJFTWLQPQU-UHFFFAOYSA-N
XLogP3.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-formyl-2,4,6-trimethylphenyl)carbamate
CID 84807209
tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
CID 10729437
tert-butyl N-(3-amino-2,6-dimethylphenyl)carbamate
CID 24700779
2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid
CID 10132211
tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate
CID 123402023
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215
tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate
CID 117115769
tert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
CID 87634757
propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
CID 87410781
tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate
CID 84808075
tert-butyl N-[4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate
CID 19100702
tert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine
CID 159161090

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate?
The IUPAC name of ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate (CID 91051240) is ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate.
What is the SMILES notation for ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate?
The canonical SMILES for ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate is CCOS(=O)(=O)c1c(C)cc(C)c(NC(=O)OC(C)(C)C)c1C.
What is the InChIKey of ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate?
The InChIKey is OIGFSJFTWLQPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-8-21-23(19,20)14-11(3)9-10(2)13(12(14)4)17-15(18)22-16(5,6)7/h9H,8H2,1-7H3,(H,17,18).
What are the key properties of ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate?
ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate has a molecular weight of 343.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate is sourced from PubChem (CID 91051240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).