[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate

C20H25NO6S — CID 91361346

IUPAC[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON(Cc2ccc(CO)cc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H25NO6S/c1-15-5-11-18(12-6-15)28(24,25)27-21(19(23)26-20(2,3)4)13-16-7-9-17(14-22)10-8-16/h5-12,22H,13-14H2,1-4H3
InChIKeyOIGQYQYGHLAMHL-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.54
Rot. Bonds6

About [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate

[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate (PubChem CID 91361346) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate
PubChem CID91361346
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON(Cc2ccc(CO)cc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H25NO6S/c1-15-5-11-18(12-6-15)28(24,25)27-21(19(23)26-20(2,3)4)13-16-7-9-17(14-22)10-8-16/h5-12,22H,13-14H2,1-4H3
InChIKeyOIGQYQYGHLAMHL-UHFFFAOYSA-N
XLogP3.54
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate
CID 91308196
[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate
CID 90876890
[[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate
CID 90979786
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148686
tert-butyl N-[(4-methylphenyl)methyl]-N-trimethylsilylcarbamate
CID 102250527
2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 135368538
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl-(2-oxopropyl)sulfamoyl]carbamate
CID 118067396
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106

Frequently Asked Questions

What is the IUPAC name of [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate (CID 91361346) is [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON(Cc2ccc(CO)cc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate?
The InChIKey is OIGQYQYGHLAMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-15-5-11-18(12-6-15)28(24,25)27-21(19(23)26-20(2,3)4)13-16-7-9-17(14-22)10-8-16/h5-12,22H,13-14H2,1-4H3.
What are the key properties of [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate?
[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate has a molecular weight of 407.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 91361346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).