4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid

C12H13ClO4S — CID 146681779

IUPAC4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2Cl)CCS(=O)(=O)CC1
InChIInChI=1S/C12H13ClO4S/c13-10-4-2-1-3-9(10)12(11(14)15)5-7-18(16,17)8-6-12/h1-4H,5-8H2,(H,14,15)
InChIKeyQAXJGFMCHVJQCO-UHFFFAOYSA-N
MW288.75 g/mol
LogP1.87
Rot. Bonds2

About 4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid

4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid (PubChem CID 146681779) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid
PubChem CID146681779
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2Cl)CCS(=O)(=O)CC1
InChIInChI=1S/C12H13ClO4S/c13-10-4-2-1-3-9(10)12(11(14)15)5-7-18(16,17)8-6-12/h1-4H,5-8H2,(H,14,15)
InChIKeyQAXJGFMCHVJQCO-UHFFFAOYSA-N
XLogP1.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 12595559
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CID 115042902
1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
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1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid
CID 106702484
1-[2-chloro-6-(dimethylamino)phenyl]cyclohexane-1-carboxylic acid
CID 117452732
1-[2-(dimethylamino)phenyl]cyclopentane-1-carboxylic acid
CID 82620047
1-(2-chlorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid
CID 65003856
1-(4-chloro-3-pyridinyl)cyclopentane-1-carboxylic acid
CID 115009157
4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid
CID 146681784
1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid
CID 117394993
1-(2-chloro-4-methylphenyl)cyclopentane-1-carboxylic acid
CID 117349897
1-(2-chloro-5-fluorophenyl)cyclopentane-1-carboxylic acid
CID 82622172

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid (CID 146681779) is 4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid is O=C(O)C1(c2ccccc2Cl)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is QAXJGFMCHVJQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4S/c13-10-4-2-1-3-9(10)12(11(14)15)5-7-18(16,17)8-6-12/h1-4H,5-8H2,(H,14,15).
What are the key properties of 4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid?
4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 288.75 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 146681779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).