N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate

C25H35N2O11S3- — CID 157066304

IUPACN-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1cc(CS(=O)(=O)O)ccc1C=[N+]([O-])C(C)(C)C.Cc1ccc(C=[N+]([O-])C(C)(C)C)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C13H19NO7S2.C12H17NO4S/c1-13(2,3)14(15)8-11-6-5-10(9-22(16,17)18)7-12(11)23(19,20)21-4;1-9-5-6-10(8-13(14)12(2,3)4)11(7-9)18(15,16)17/h5-8H,9H2,1-4H3,(H,16,17,18);5-8H,1-4H3,(H,15,16,17)/p-1
InChIKeyYRMWKWDAFWTFKM-UHFFFAOYSA-M
MW635.76 g/mol
LogP2.76
Rot. Bonds7

About N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate

N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate (PubChem CID 157066304) has the molecular formula C25H35N2O11S3- and a molecular weight of 635.76 g/mol. Its IUPAC name is N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate.

Molecular Properties

Compound NameN-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate
PubChem CID157066304
Molecular FormulaC25H35N2O11S3-
Molecular Weight635.76 g/mol
Exact Mass635.14
IUPAC NameN-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1cc(CS(=O)(=O)O)ccc1C=[N+]([O-])C(C)(C)C.Cc1ccc(C=[N+]([O-])C(C)(C)C)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C13H19NO7S2.C12H17NO4S/c1-13(2,3)14(15)8-11-6-5-10(9-22(16,17)18)7-12(11)23(19,20)21-4;1-9-5-6-10(8-13(14)12(2,3)4)11(7-9)18(15,16)17/h5-8H,9H2,1-4H3,(H,16,17,18);5-8H,1-4H3,(H,15,16,17)/p-1
InChIKeyYRMWKWDAFWTFKM-UHFFFAOYSA-M
XLogP2.76
TPSA207.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.76
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate
CID 160988097
disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate
CID 75572720
disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate
CID 76974207
(3-methyl-5-nitrophenyl)methanesulfonic acid
CID 156806193
CID 57369857
CID 57369857
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate
CID 146606668
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
cesium 2,5-dimethylbenzenesulfonate
CID 100951961
4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline
CID 81192616
5-methyl-2-(sulfomethoxy)benzenesulfonic acid
CID 54133458

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate?
The IUPAC name of N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate (CID 157066304) is N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate.
What is the SMILES notation for N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate?
The canonical SMILES for N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate is COS(=O)(=O)c1cc(CS(=O)(=O)O)ccc1C=[N+]([O-])C(C)(C)C.Cc1ccc(C=[N+]([O-])C(C)(C)C)c(S(=O)(=O)[O-])c1.
What is the InChIKey of N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate?
The InChIKey is YRMWKWDAFWTFKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO7S2.C12H17NO4S/c1-13(2,3)14(15)8-11-6-5-10(9-22(16,17)18)7-12(11)23(19,20)21-4;1-9-5-6-10(8-13(14)12(2,3)4)11(7-9)18(15,16)17/h5-8H,9H2,1-4H3,(H,16,17,18);5-8H,1-4H3,(H,15,16,17)/p-1.
What are the key properties of N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate?
N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate has a molecular weight of 635.76 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate is sourced from PubChem (CID 157066304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).