4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride

C10H10Cl2O4S — CID 88657962

IUPAC4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
SMILESCCC1=C(Cl)C(=S(=O)=O)C(OC)C(C(=O)Cl)=C1
InChIInChI=1S/C10H10Cl2O4S/c1-3-5-4-6(10(12)13)8(16-2)9(7(5)11)17(14)15/h4,8H,3H2,1-2H3
InChIKeySZLTYIDQURZGPV-UHFFFAOYSA-N
MW297.16 g/mol
LogP1.66
Rot. Bonds3

About 4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride

4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride (PubChem CID 88657962) has the molecular formula C10H10Cl2O4S and a molecular weight of 297.16 g/mol. Its IUPAC name is 4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride.

Molecular Properties

Compound Name4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
PubChem CID88657962
Molecular FormulaC10H10Cl2O4S
Molecular Weight297.16 g/mol
Exact Mass295.97
IUPAC Name4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
SMILESCCC1=C(Cl)C(=S(=O)=O)C(OC)C(C(=O)Cl)=C1
InChIInChI=1S/C10H10Cl2O4S/c1-3-5-4-6(10(12)13)8(16-2)9(7(5)11)17(14)15/h4,8H,3H2,1-2H3
InChIKeySZLTYIDQURZGPV-UHFFFAOYSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The IUPAC name of 4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride (CID 88657962) is 4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride.
What is the SMILES notation for 4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The canonical SMILES for 4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride is CCC1=C(Cl)C(=S(=O)=O)C(OC)C(C(=O)Cl)=C1.
What is the InChIKey of 4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The InChIKey is SZLTYIDQURZGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O4S/c1-3-5-4-6(10(12)13)8(16-2)9(7(5)11)17(14)15/h4,8H,3H2,1-2H3.
What are the key properties of 4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride has a molecular weight of 297.16 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride is sourced from PubChem (CID 88657962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).