[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate

C18H27NO5S — CID 20819623

IUPAC[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H27NO5S/c1-13-5-11-16(12-6-13)25(21,22)24-15-9-7-14(8-10-15)19-17(20)23-18(2,3)4/h5-6,11-12,14-15H,7-10H2,1-4H3,(H,19,20)
InChIKeySVBOYWVVBMKJDS-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.54
Rot. Bonds4

About [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate

[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate (PubChem CID 20819623) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate
PubChem CID20819623
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H27NO5S/c1-13-5-11-16(12-6-13)25(21,22)24-15-9-7-14(8-10-15)19-17(20)23-18(2,3)4/h5-6,11-12,14-15H,7-10H2,1-4H3,(H,19,20)
InChIKeySVBOYWVVBMKJDS-UHFFFAOYSA-N
XLogP3.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate (CID 20819623) is [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is SVBOYWVVBMKJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-13-5-11-16(12-6-13)25(21,22)24-15-9-7-14(8-10-15)19-17(20)23-18(2,3)4/h5-6,11-12,14-15H,7-10H2,1-4H3,(H,19,20).
What are the key properties of [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate?
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 369.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 20819623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).