1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol

C15H23ClO7S3 — CID 70389160

IUPAC1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol
SMILESC=CC1(S(=O)(=O)CCS(=O)(=O)CC(O)CS(=O)(=O)CCCl)C=CC=CC1
InChIInChI=1S/C15H23ClO7S3/c1-2-15(6-4-3-5-7-15)26(22,23)11-10-25(20,21)13-14(17)12-24(18,19)9-8-16/h2-6,14,17H,1,7-13H2
InChIKeyYMCRLEQKPXEVBW-UHFFFAOYSA-N
MW447.00 g/mol
LogP0.27
Rot. Bonds11

About 1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol

1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol (PubChem CID 70389160) has the molecular formula C15H23ClO7S3 and a molecular weight of 447.00 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol
PubChem CID70389160
Molecular FormulaC15H23ClO7S3
Molecular Weight447.00 g/mol
Exact Mass446.03
IUPAC Name1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol
SMILESC=CC1(S(=O)(=O)CCS(=O)(=O)CC(O)CS(=O)(=O)CCCl)C=CC=CC1
InChIInChI=1S/C15H23ClO7S3/c1-2-15(6-4-3-5-7-15)26(22,23)11-10-25(20,21)13-14(17)12-24(18,19)9-8-16/h2-6,14,17H,1,7-13H2
InChIKeyYMCRLEQKPXEVBW-UHFFFAOYSA-N
XLogP0.27
TPSA122.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol?
The IUPAC name of 1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol (CID 70389160) is 1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol is C=CC1(S(=O)(=O)CCS(=O)(=O)CC(O)CS(=O)(=O)CCCl)C=CC=CC1.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol?
The InChIKey is YMCRLEQKPXEVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO7S3/c1-2-15(6-4-3-5-7-15)26(22,23)11-10-25(20,21)13-14(17)12-24(18,19)9-8-16/h2-6,14,17H,1,7-13H2.
What are the key properties of 1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol?
1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol has a molecular weight of 447.00 g/mol, XLogP of 0.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol is sourced from PubChem (CID 70389160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).