4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine

C15H17NO4S — CID 87376058

IUPAC4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine
SMILESCC(=NO)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H9NO.C7H8O3S/c1-7(9-10)8-5-3-2-4-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,10H,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyRCBUDDZPVIIERI-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.13
Rot. Bonds2

About 4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine

4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine (PubChem CID 87376058) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine
PubChem CID87376058
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine
SMILESCC(=NO)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H9NO.C7H8O3S/c1-7(9-10)8-5-3-2-4-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,10H,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyRCBUDDZPVIIERI-UHFFFAOYSA-N
XLogP3.13
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
azulene;4-methylbenzenesulfonic acid
CID 172756596
(4-methylphenyl)sulfonyl-[(E)-1-phenylethylideneamino]azanide
CID 134855500
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
ethane;(NE)-N-[1-(4-methylphenyl)ethylidene]hydroxylamine
CID 172965019
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine?
The IUPAC name of 4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine (CID 87376058) is 4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine?
The canonical SMILES for 4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine is CC(=NO)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine?
The InChIKey is RCBUDDZPVIIERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.C7H8O3S/c1-7(9-10)8-5-3-2-4-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,10H,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine?
4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine has a molecular weight of 307.37 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine is sourced from PubChem (CID 87376058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).