1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene

C15H18ClNO4S — CID 174471312

IUPAC1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene
SMILESO=COCCC1=CCCCC1N(c1ccccc1Cl)S(=O)O
InChIInChI=1S/C15H18ClNO4S/c16-13-6-2-4-8-15(13)17(22(19)20)14-7-3-1-5-12(14)9-10-21-11-18/h2,4-6,8,11,14H,1,3,7,9-10H2,(H,19,20)
InChIKeyLMJCWKRYNKSKCL-UHFFFAOYSA-N
MW343.83 g/mol
LogP3.33
Rot. Bonds7

About 1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene

1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene (PubChem CID 174471312) has the molecular formula C15H18ClNO4S and a molecular weight of 343.83 g/mol. Its IUPAC name is 1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene.

Molecular Properties

Compound Name1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene
PubChem CID174471312
Molecular FormulaC15H18ClNO4S
Molecular Weight343.83 g/mol
Exact Mass343.06
IUPAC Name1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene
SMILESO=COCCC1=CCCCC1N(c1ccccc1Cl)S(=O)O
InChIInChI=1S/C15H18ClNO4S/c16-13-6-2-4-8-15(13)17(22(19)20)14-7-3-1-5-12(14)9-10-21-11-18/h2,4-6,8,11,14H,1,3,7,9-10H2,(H,19,20)
InChIKeyLMJCWKRYNKSKCL-UHFFFAOYSA-N
XLogP3.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene?
The IUPAC name of 1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene (CID 174471312) is 1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene.
What is the SMILES notation for 1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene?
The canonical SMILES for 1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene is O=COCCC1=CCCCC1N(c1ccccc1Cl)S(=O)O.
What is the InChIKey of 1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene?
The InChIKey is LMJCWKRYNKSKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4S/c16-13-6-2-4-8-15(13)17(22(19)20)14-7-3-1-5-12(14)9-10-21-11-18/h2,4-6,8,11,14H,1,3,7,9-10H2,(H,19,20).
What are the key properties of 1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene?
1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene has a molecular weight of 343.83 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinoamino]benzene is sourced from PubChem (CID 174471312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).