1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene

C17H22NO4S- — CID 174471300

IUPAC1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene
SMILESCCc1ccccc1N(C1CCCC=C1CCOC=O)S(=O)[O-]
InChIInChI=1S/C17H23NO4S/c1-2-14-7-3-5-9-16(14)18(23(20)21)17-10-6-4-8-15(17)11-12-22-13-19/h3,5,7-9,13,17H,2,4,6,10-12H2,1H3,(H,20,21)/p-1
InChIKeyWSUCDCQANXCVGU-UHFFFAOYSA-M
MW336.43 g/mol
LogP2.89
Rot. Bonds8

About 1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene

1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene (PubChem CID 174471300) has the molecular formula C17H22NO4S- and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene.

Molecular Properties

Compound Name1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene
PubChem CID174471300
Molecular FormulaC17H22NO4S-
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Name1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene
SMILESCCc1ccccc1N(C1CCCC=C1CCOC=O)S(=O)[O-]
InChIInChI=1S/C17H23NO4S/c1-2-14-7-3-5-9-16(14)18(23(20)21)17-10-6-4-8-15(17)11-12-22-13-19/h3,5,7-9,13,17H,2,4,6,10-12H2,1H3,(H,20,21)/p-1
InChIKeyWSUCDCQANXCVGU-UHFFFAOYSA-M
XLogP2.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene
CID 174471275
1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene
CID 174471312
2-(2-ethylphenyl)ethyl formate
CID 58551958
1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene
CID 174471289
N,2-diethyl-N-(methoxymethyl)aniline
CID 174267548
(2-cyclohexyl-3-ethylphenyl) formate
CID 173400153
1,2-diethylbenzene;1,4-dimethylcyclohexane
CID 142228373
1,2-diethylbenzene;propanal
CID 174478177
1,2-diethylbenzene;formamide
CID 157370947
2-(2-cyanophenyl)ethyl formate
CID 87149714
N,N-dibenzyl-1-cyclopentylethanamine;ethyl formate
CID 174915611
methylcyclohexane;naphthalen-1-ylmethyl formate
CID 163395857

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene?
The IUPAC name of 1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene (CID 174471300) is 1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene.
What is the SMILES notation for 1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene?
The canonical SMILES for 1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene is CCc1ccccc1N(C1CCCC=C1CCOC=O)S(=O)[O-].
What is the InChIKey of 1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene?
The InChIKey is WSUCDCQANXCVGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23NO4S/c1-2-14-7-3-5-9-16(14)18(23(20)21)17-10-6-4-8-15(17)11-12-22-13-19/h3,5,7-9,13,17H,2,4,6,10-12H2,1H3,(H,20,21)/p-1.
What are the key properties of 1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene?
1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene has a molecular weight of 336.43 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene is sourced from PubChem (CID 174471300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).