5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid

C12H9BrO4S2 — CID 63378264

IUPAC5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C12H9BrO4S2/c13-8-2-1-3-10(6-8)19(16,17)7-9-4-5-11(18-9)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeySLPXSCOGHCHWRS-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.18
Rot. Bonds4

About 5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid

5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid (PubChem CID 63378264) has the molecular formula C12H9BrO4S2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
PubChem CID63378264
Molecular FormulaC12H9BrO4S2
Molecular Weight361.24 g/mol
Exact Mass359.91
IUPAC Name5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C12H9BrO4S2/c13-8-2-1-3-10(6-8)19(16,17)7-9-4-5-11(18-9)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeySLPXSCOGHCHWRS-UHFFFAOYSA-N
XLogP3.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345580
3-bromo-4-[(3-bromophenyl)sulfonylmethyl]benzoic acid
CID 102766373
2-(3-bromophenyl)sulfonyl-1-(5-chlorothiophen-2-yl)ethanone
CID 64637513
2-(3-bromophenyl)sulfonyl-1-phenylethanone
CID 64635813
5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid
CID 63378225
2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323160
5-(2-methylpropylsulfonylmethyl)thiophene-2-carboxylic acid
CID 63377798
5-[(3-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323819
1-(4-bromophenyl)-2-(3-bromophenyl)sulfonylethanone
CID 64636377
(3-bromophenyl)sulfonylmethyl acetate
CID 151243050
1-bromo-3-(2-phenylethylsulfonyl)benzene
CID 67134245
2-[(3-bromophenyl)sulfonylmethyl]-4-chlorophenol
CID 167696013

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid (CID 63378264) is 5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CS(=O)(=O)c2cccc(Br)c2)s1.
What is the InChIKey of 5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The InChIKey is SLPXSCOGHCHWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO4S2/c13-8-2-1-3-10(6-8)19(16,17)7-9-4-5-11(18-9)12(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid has a molecular weight of 361.24 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)sulfonylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63378264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).