5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid

C14H14O4S2 — CID 63378225

IUPAC5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)Cc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C14H14O4S2/c1-10-3-2-4-11(7-10)8-20(17,18)9-12-5-6-13(19-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKeySTIOQAVTTSKSCP-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.87
Rot. Bonds5

About 5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid

5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid (PubChem CID 63378225) has the molecular formula C14H14O4S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid
PubChem CID63378225
Molecular FormulaC14H14O4S2
Molecular Weight310.40 g/mol
Exact Mass310.03
IUPAC Name5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)Cc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C14H14O4S2/c1-10-3-2-4-11(7-10)8-20(17,18)9-12-5-6-13(19-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKeySTIOQAVTTSKSCP-UHFFFAOYSA-N
XLogP2.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methylpropylsulfonylmethyl)thiophene-2-carboxylic acid
CID 63377798
5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63378264
2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
CID 66221981
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 47206585
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
1-(2-chlorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanone
CID 64636762
ethyl N-[(3-methylphenyl)methylsulfonyl]carbamate
CID 175275781
1-methyl-4-[(3-methylphenyl)methylsulfonylmethyl]pyridin-2-one
CID 75461654
2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
CID 115558441
N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-2-(3-methylphenyl)acetamide
CID 90612127
ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate
CID 64636954

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid (CID 63378225) is 5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid is Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid?
The InChIKey is STIOQAVTTSKSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S2/c1-10-3-2-4-11(7-10)8-20(17,18)9-12-5-6-13(19-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16).
What are the key properties of 5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid?
5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid has a molecular weight of 310.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63378225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).