6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid

C16H16Cl2O4S — CID 70108899

IUPAC6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C=CC=CC1C(=O)O
InChIInChI=1S/C16H16Cl2O4S/c1-2-16(8-4-3-5-13(16)15(19)20)23(21,22)10-11-6-7-12(17)9-14(11)18/h3-9,13H,2,10H2,1H3,(H,19,20)
InChIKeyBTPXQZAYCBIQMX-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.88
Rot. Bonds5

About 6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid

6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70108899) has the molecular formula C16H16Cl2O4S and a molecular weight of 375.27 g/mol. Its IUPAC name is 6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70108899
Molecular FormulaC16H16Cl2O4S
Molecular Weight375.27 g/mol
Exact Mass374.01
IUPAC Name6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C=CC=CC1C(=O)O
InChIInChI=1S/C16H16Cl2O4S/c1-2-16(8-4-3-5-13(16)15(19)20)23(21,22)10-11-6-7-12(17)9-14(11)18/h3-9,13H,2,10H2,1H3,(H,19,20)
InChIKeyBTPXQZAYCBIQMX-UHFFFAOYSA-N
XLogP3.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid (CID 70108899) is 6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid is CCC1(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C=CC=CC1C(=O)O.
What is the InChIKey of 6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is BTPXQZAYCBIQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O4S/c1-2-16(8-4-3-5-13(16)15(19)20)23(21,22)10-11-6-7-12(17)9-14(11)18/h3-9,13H,2,10H2,1H3,(H,19,20).
What are the key properties of 6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 375.27 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70108899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).