2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate

C11H15NO5S2 — CID 146606668

IUPAC2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate
SMILESCC(C)(C)/[N+](O)=C/c1ccc(SO)cc1S(=O)(=O)[O-]
InChIInChI=1S/C11H15NO5S2/c1-11(2,3)12(13)7-8-4-5-9(18-14)6-10(8)19(15,16)17/h4-7H,1-3H3,(H2-,13,14,15,16,17)/b12-7-
InChIKeyZJGLRZPCSRHURS-GHXNOFRVSA-N
MW305.38 g/mol
LogP1.77
Rot. Bonds3

About 2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate

2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate (PubChem CID 146606668) has the molecular formula C11H15NO5S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate.

Molecular Properties

Compound Name2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate
PubChem CID146606668
Molecular FormulaC11H15NO5S2
Molecular Weight305.38 g/mol
Exact Mass305.04
IUPAC Name2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate
SMILESCC(C)(C)/[N+](O)=C/c1ccc(SO)cc1S(=O)(=O)[O-]
InChIInChI=1S/C11H15NO5S2/c1-11(2,3)12(13)7-8-4-5-9(18-14)6-10(8)19(15,16)17/h4-7H,1-3H3,(H2-,13,14,15,16,17)/b12-7-
InChIKeyZJGLRZPCSRHURS-GHXNOFRVSA-N
XLogP1.77
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate?
The IUPAC name of 2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate (CID 146606668) is 2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate.
What is the SMILES notation for 2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate?
The canonical SMILES for 2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate is CC(C)(C)/[N+](O)=C/c1ccc(SO)cc1S(=O)(=O)[O-].
What is the InChIKey of 2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate?
The InChIKey is ZJGLRZPCSRHURS-GHXNOFRVSA-N. The full InChI is InChI=1S/C11H15NO5S2/c1-11(2,3)12(13)7-8-4-5-9(18-14)6-10(8)19(15,16)17/h4-7H,1-3H3,(H2-,13,14,15,16,17)/b12-7-.
What are the key properties of 2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate?
2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate has a molecular weight of 305.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate is sourced from PubChem (CID 146606668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).