2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid

C21H21NO5S — CID 174671416

IUPAC2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1C=CC=CC1(c1ccccc1)S(=O)(=O)O.O=C(C=NO)c1ccccc1
InChIInChI=1S/C13H14O3S.C8H7NO2/c1-11-7-5-6-10-13(11,17(14,15)16)12-8-3-2-4-9-12;10-8(6-9-11)7-4-2-1-3-5-7/h2-11H,1H3,(H,14,15,16);1-6,11H
InChIKeyUKKDNVIOPDHMPX-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.86
Rot. Bonds4

About 2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid

2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 174671416) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID174671416
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1C=CC=CC1(c1ccccc1)S(=O)(=O)O.O=C(C=NO)c1ccccc1
InChIInChI=1S/C13H14O3S.C8H7NO2/c1-11-7-5-6-10-13(11,17(14,15)16)12-8-3-2-4-9-12;10-8(6-9-11)7-4-2-1-3-5-7/h2-11H,1H3,(H,14,15,16);1-6,11H
InChIKeyUKKDNVIOPDHMPX-UHFFFAOYSA-N
XLogP3.86
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

azane;2-hydroxyimino-1-phenylethanone
CID 172864672
formaldehyde;2-hydroxyimino-1-phenylethanone
CID 174600728
2-hydroxyimino-1-phenylethanone;quinoline
CID 161451163
(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 154355270
N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide
CID 87742571
3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
CID 150975745
(2Z)-1-(4-bromophenyl)-2-hydroxyiminoethanone
CID 11356618
(2Z)-1-(4-chlorophenyl)-2-hydroxyiminoethanone
CID 6399483
1-(4-ethylphenyl)-2-hydroxyiminoethanone
CID 140529170
(2-methyl-1-phenylcyclobutyl) benzoate
CID 57296364
6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 159234773
1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane)
CID 160613277

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid (CID 174671416) is 2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid is CC1C=CC=CC1(c1ccccc1)S(=O)(=O)O.O=C(C=NO)c1ccccc1.
What is the InChIKey of 2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is UKKDNVIOPDHMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S.C8H7NO2/c1-11-7-5-6-10-13(11,17(14,15)16)12-8-3-2-4-9-12;10-8(6-9-11)7-4-2-1-3-5-7/h2-11H,1H3,(H,14,15,16);1-6,11H.
What are the key properties of 2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid?
2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 399.47 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyimino-1-phenylethanone;6-methyl-1-phenylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 174671416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).