4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid

C12H17NO5S — CID 118978078

IUPAC4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H17NO5S/c1-8-5-6-10(19(15,16)17)9(7-8)13-11(14)18-12(2,3)4/h5-7H,1-4H3,(H,13,14)(H,15,16,17)
InChIKeyTXQBJVYWECKCHR-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.59
Rot. Bonds2

About 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid

4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid (PubChem CID 118978078) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
PubChem CID118978078
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H17NO5S/c1-8-5-6-10(19(15,16)17)9(7-8)13-11(14)18-12(2,3)4/h5-7H,1-4H3,(H,13,14)(H,15,16,17)
InChIKeyTXQBJVYWECKCHR-UHFFFAOYSA-N
XLogP2.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.59
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-(2,5-dimethylphenyl)carbamate
CID 4935481
propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
CID 87410781
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid
CID 87923178
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
CID 175345201
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(2-formyl-3,5-dimethylphenyl)carbamate
CID 84803743
tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate
CID 84804043
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid (CID 118978078) is 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid?
The InChIKey is TXQBJVYWECKCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-8-5-6-10(19(15,16)17)9(7-8)13-11(14)18-12(2,3)4/h5-7H,1-4H3,(H,13,14)(H,15,16,17).
What are the key properties of 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid?
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid has a molecular weight of 287.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid is sourced from PubChem (CID 118978078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).