(3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate

C20H32N2O5S — CID 139977478

IUPAC(3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate
SMILESCCCCCCOc1cc(C)c(S(=O)(=O)ON=C(C)C(C)=NO)cc1C(C)C
InChIInChI=1S/C20H32N2O5S/c1-7-8-9-10-11-26-19-12-15(4)20(13-18(19)14(2)3)28(24,25)27-22-17(6)16(5)21-23/h12-14,23H,7-11H2,1-6H3
InChIKeyXXJHEGCMCIEETF-UHFFFAOYSA-N
MW412.55 g/mol
LogP5.01
Rot. Bonds11

About (3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate

(3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate (PubChem CID 139977478) has the molecular formula C20H32N2O5S and a molecular weight of 412.55 g/mol. Its IUPAC name is (3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate
PubChem CID139977478
Molecular FormulaC20H32N2O5S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC Name(3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate
SMILESCCCCCCOc1cc(C)c(S(=O)(=O)ON=C(C)C(C)=NO)cc1C(C)C
InChIInChI=1S/C20H32N2O5S/c1-7-8-9-10-11-26-19-12-15(4)20(13-18(19)14(2)3)28(24,25)27-22-17(6)16(5)21-23/h12-14,23H,7-11H2,1-6H3
InChIKeyXXJHEGCMCIEETF-UHFFFAOYSA-N
XLogP5.01
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate?
The IUPAC name of (3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate (CID 139977478) is (3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate.
What is the SMILES notation for (3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate?
The canonical SMILES for (3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate is CCCCCCOc1cc(C)c(S(=O)(=O)ON=C(C)C(C)=NO)cc1C(C)C.
What is the InChIKey of (3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate?
The InChIKey is XXJHEGCMCIEETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5S/c1-7-8-9-10-11-26-19-12-15(4)20(13-18(19)14(2)3)28(24,25)27-22-17(6)16(5)21-23/h12-14,23H,7-11H2,1-6H3.
What are the key properties of (3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate?
(3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate has a molecular weight of 412.55 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 139977478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).