5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride

C9H13ClO3S — CID 176959985

IUPAC5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride
SMILESCCC1C=CC(OC)=C(S(=O)(=O)Cl)C1
InChIInChI=1S/C9H13ClO3S/c1-3-7-4-5-8(13-2)9(6-7)14(10,11)12/h4-5,7H,3,6H2,1-2H3
InChIKeyQFNVQQLZABDGJI-UHFFFAOYSA-N
MW236.72 g/mol
LogP2.40
Rot. Bonds3

About 5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride

5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride (PubChem CID 176959985) has the molecular formula C9H13ClO3S and a molecular weight of 236.72 g/mol. Its IUPAC name is 5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride
PubChem CID176959985
Molecular FormulaC9H13ClO3S
Molecular Weight236.72 g/mol
Exact Mass236.03
IUPAC Name5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride
SMILESCCC1C=CC(OC)=C(S(=O)(=O)Cl)C1
InChIInChI=1S/C9H13ClO3S/c1-3-7-4-5-8(13-2)9(6-7)14(10,11)12/h4-5,7H,3,6H2,1-2H3
InChIKeyQFNVQQLZABDGJI-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride?
The IUPAC name of 5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride (CID 176959985) is 5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride.
What is the SMILES notation for 5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride?
The canonical SMILES for 5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride is CCC1C=CC(OC)=C(S(=O)(=O)Cl)C1.
What is the InChIKey of 5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride?
The InChIKey is QFNVQQLZABDGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3S/c1-3-7-4-5-8(13-2)9(6-7)14(10,11)12/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride?
5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride has a molecular weight of 236.72 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methoxycyclohexa-1,3-diene-1-sulfonyl chloride is sourced from PubChem (CID 176959985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).