3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride

C9H11ClO4S — CID 142986367

IUPAC3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride
SMILESCOC1=CC(OC)C=C(S(=O)(=O)Cl)C=C1
InChIInChI=1S/C9H11ClO4S/c1-13-7-3-4-9(15(10,11)12)6-8(5-7)14-2/h3-6,8H,1-2H3
InChIKeyYLVCEWPZHFZZIC-UHFFFAOYSA-N
MW250.70 g/mol
LogP1.55
Rot. Bonds3

About 3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride

3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride (PubChem CID 142986367) has the molecular formula C9H11ClO4S and a molecular weight of 250.70 g/mol. Its IUPAC name is 3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride
PubChem CID142986367
Molecular FormulaC9H11ClO4S
Molecular Weight250.70 g/mol
Exact Mass250.01
IUPAC Name3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride
SMILESCOC1=CC(OC)C=C(S(=O)(=O)Cl)C=C1
InChIInChI=1S/C9H11ClO4S/c1-13-7-3-4-9(15(10,11)12)6-8(5-7)14-2/h3-6,8H,1-2H3
InChIKeyYLVCEWPZHFZZIC-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.70
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride?
The IUPAC name of 3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride (CID 142986367) is 3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride.
What is the SMILES notation for 3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride?
The canonical SMILES for 3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride is COC1=CC(OC)C=C(S(=O)(=O)Cl)C=C1.
What is the InChIKey of 3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride?
The InChIKey is YLVCEWPZHFZZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO4S/c1-13-7-3-4-9(15(10,11)12)6-8(5-7)14-2/h3-6,8H,1-2H3.
What are the key properties of 3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride?
3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride has a molecular weight of 250.70 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxycyclohepta-1,4,6-triene-1-sulfonyl chloride is sourced from PubChem (CID 142986367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).