1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene

C15H16Cl2NO4S- — CID 174471275

IUPAC1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene
SMILESO=COCCC1=CCCCC1N(c1cccc(Cl)c1Cl)S(=O)[O-]
InChIInChI=1S/C15H17Cl2NO4S/c16-12-5-3-7-14(15(12)17)18(23(20)21)13-6-2-1-4-11(13)8-9-22-10-19/h3-5,7,10,13H,1-2,6,8-9H2,(H,20,21)/p-1
InChIKeyULAHRWGYSYURBG-UHFFFAOYSA-M
MW377.27 g/mol
LogP3.64
Rot. Bonds7

About 1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene

1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene (PubChem CID 174471275) has the molecular formula C15H16Cl2NO4S- and a molecular weight of 377.27 g/mol. Its IUPAC name is 1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene.

Molecular Properties

Compound Name1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene
PubChem CID174471275
Molecular FormulaC15H16Cl2NO4S-
Molecular Weight377.27 g/mol
Exact Mass376.02
IUPAC Name1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene
SMILESO=COCCC1=CCCCC1N(c1cccc(Cl)c1Cl)S(=O)[O-]
InChIInChI=1S/C15H17Cl2NO4S/c16-12-5-3-7-14(15(12)17)18(23(20)21)13-6-2-1-4-11(13)8-9-22-10-19/h3-5,7,10,13H,1-2,6,8-9H2,(H,20,21)/p-1
InChIKeyULAHRWGYSYURBG-UHFFFAOYSA-M
XLogP3.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 53.64
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-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene
CID 174471300
3-(2,6-dichlorophenyl)propyl formate
CID 91575611
cyclobutyloxycarbonyl-(2,3-dichlorophenyl)sulfamic acid
CID 174719402
1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene
CID 174471289
1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene
CID 69185403
1,2-dichloro-3-cyclobutyloxybenzene
CID 130038402
2-(2-ethylphenyl)ethyl formate
CID 58551958
2,3-dichloro-N-cyclopentyl-N-methylaniline
CID 66960790
(2-chloro-N-methylanilino) sulfite
CID 174954707
2-(2-chlorophenyl)sulfonylethyl formate
CID 19697051
1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium
CID 2262554
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene?
The IUPAC name of 1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene (CID 174471275) is 1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene.
What is the SMILES notation for 1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene?
The canonical SMILES for 1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene is O=COCCC1=CCCCC1N(c1cccc(Cl)c1Cl)S(=O)[O-].
What is the InChIKey of 1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene?
The InChIKey is ULAHRWGYSYURBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17Cl2NO4S/c16-12-5-3-7-14(15(12)17)18(23(20)21)13-6-2-1-4-11(13)8-9-22-10-19/h3-5,7,10,13H,1-2,6,8-9H2,(H,20,21)/p-1.
What are the key properties of 1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene?
1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene has a molecular weight of 377.27 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene is sourced from PubChem (CID 174471275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).