1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene

C16H20NO5S- — CID 174471289

IUPAC1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene
SMILESCOc1ccc(N(C2=C(CCOC=O)CCCC2)S(=O)[O-])cc1
InChIInChI=1S/C16H21NO5S/c1-21-15-8-6-14(7-9-15)17(23(19)20)16-5-3-2-4-13(16)10-11-22-12-18/h6-9,12H,2-5,10-11H2,1H3,(H,19,20)/p-1
InChIKeyQCELCJBBKVVABM-UHFFFAOYSA-M
MW338.40 g/mol
LogP2.69
Rot. Bonds8

About 1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene

1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene (PubChem CID 174471289) has the molecular formula C16H20NO5S- and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene
PubChem CID174471289
Molecular FormulaC16H20NO5S-
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene
SMILESCOc1ccc(N(C2=C(CCOC=O)CCCC2)S(=O)[O-])cc1
InChIInChI=1S/C16H21NO5S/c1-21-15-8-6-14(7-9-15)17(23(19)20)16-5-3-2-4-13(16)10-11-22-12-18/h6-9,12H,2-5,10-11H2,1H3,(H,19,20)/p-1
InChIKeyQCELCJBBKVVABM-UHFFFAOYSA-M
XLogP2.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-[methyl(sulfinato)amino]benzene
CID 57253510
1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene
CID 91802821
2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate
CID 174471295
sodium 2-(4-methoxyphenoxy)ethanesulfinate
CID 134995293
2-[[(1R)-1-(4-methoxyphenyl)ethyl]-methylamino]acetaldehyde
CID 165107258
4-fluoro-1-hexoxycarbonyl-2-(4-methoxy-N-sulfinatoanilino)benzene
CID 175554663
ethyl formate;1-(4-methoxyphenyl)cyclobutan-1-ol
CID 174816439
N-(2-ethoxyethyl)-N-(4-methoxyphenyl)formamide
CID 2038996
1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene
CID 174471300
2-[2-[2-(4-methoxyphenyl)ethyl]cyclohexen-1-yl]ethanamine
CID 155484132
2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene
CID 145156596
4-[N-(4-formylphenyl)-4-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methyl]anilino]benzaldehyde
CID 58214212

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene?
The IUPAC name of 1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene (CID 174471289) is 1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene.
What is the SMILES notation for 1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene?
The canonical SMILES for 1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene is COc1ccc(N(C2=C(CCOC=O)CCCC2)S(=O)[O-])cc1.
What is the InChIKey of 1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene?
The InChIKey is QCELCJBBKVVABM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO5S/c1-21-15-8-6-14(7-9-15)17(23(19)20)16-5-3-2-4-13(16)10-11-22-12-18/h6-9,12H,2-5,10-11H2,1H3,(H,19,20)/p-1.
What are the key properties of 1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene?
1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene has a molecular weight of 338.40 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene is sourced from PubChem (CID 174471289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).