3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid

C14H14O4S2 — CID 63640080

IUPAC3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccsc2C(=O)O)c(C)c1
InChIInChI=1S/C14H14O4S2/c1-9-3-4-12(10(2)7-9)20(17,18)8-11-5-6-19-13(11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyKGVJVHPHRILVMF-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.04
Rot. Bonds4

About 3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid

3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid (PubChem CID 63640080) has the molecular formula C14H14O4S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
PubChem CID63640080
Molecular FormulaC14H14O4S2
Molecular Weight310.40 g/mol
Exact Mass310.03
IUPAC Name3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccsc2C(=O)O)c(C)c1
InChIInChI=1S/C14H14O4S2/c1-9-3-4-12(10(2)7-9)20(17,18)8-11-5-6-19-13(11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyKGVJVHPHRILVMF-UHFFFAOYSA-N
XLogP3.04
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-Thienylthio)methyl]benzoic acid
CID 2819674
4H-thieno[3,2-c]thiochromene-2-carboxylic acid 5,5-dioxide
CID 44121475
3-(Thien-2-yl)benzoic acid
CID 736861
Benzo[b]thiophene-5-carboxylic acid, 1,1-dioxide
CID 17796640
3-(Phenylsulfonyl)thiophene-2-carboxylic acid
CID 658001
5-[(4-Methylphenyl)sulfonyl]thiophene-2-carboxylic acid
CID 44122209
1,1-Dioxo-2,3-dihydro-1lambda6-benzothiophene-5-carboxylic acid
CID 17796710
4-(Ethanesulfonyl)-3-methylbenzoic acid
CID 68153642
3-(Benzylthio)thiophene-2-carboxylic acid
CID 14024697
3-[(3,4-Dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 54757717
2-(((Thiophen-3-yl)methyl)sulfanyl)benzoic acid
CID 7131037
2-[(1,1-Dioxo-1lambda6-thiolan-3-yl)sulfanyl]benzoic acid
CID 4962823

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid (CID 63640080) is 3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid is Cc1ccc(S(=O)(=O)Cc2ccsc2C(=O)O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The InChIKey is KGVJVHPHRILVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S2/c1-9-3-4-12(10(2)7-9)20(17,18)8-11-5-6-19-13(11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid has a molecular weight of 310.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63640080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).