1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid

C13H15ClO4S — CID 64997777

IUPAC1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)(S(=O)(=O)c2ccccc2Cl)C1
InChIInChI=1S/C13H15ClO4S/c1-2-9-7-13(8-9,12(15)16)19(17,18)11-6-4-3-5-10(11)14/h3-6,9H,2,7-8H2,1H3,(H,15,16)
InChIKeyWDEWPNBWNRXWRU-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.76
Rot. Bonds4

About 1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid

1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid (PubChem CID 64997777) has the molecular formula C13H15ClO4S and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid
PubChem CID64997777
Molecular FormulaC13H15ClO4S
Molecular Weight302.78 g/mol
Exact Mass302.04
IUPAC Name1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)(S(=O)(=O)c2ccccc2Cl)C1
InChIInChI=1S/C13H15ClO4S/c1-2-9-7-13(8-9,12(15)16)19(17,18)11-6-4-3-5-10(11)14/h3-6,9H,2,7-8H2,1H3,(H,15,16)
InChIKeyWDEWPNBWNRXWRU-UHFFFAOYSA-N
XLogP2.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid (CID 64997777) is 1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid is CCC1CC(C(=O)O)(S(=O)(=O)c2ccccc2Cl)C1.
What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid?
The InChIKey is WDEWPNBWNRXWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4S/c1-2-9-7-13(8-9,12(15)16)19(17,18)11-6-4-3-5-10(11)14/h3-6,9H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid?
1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid has a molecular weight of 302.78 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 64997777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).