5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid

C13H11ClO5S — CID 4516597

IUPAC5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1
InChIInChI=1S/C13H11ClO5S/c14-11-4-2-1-3-9(11)7-20(17,18)8-10-5-6-12(19-10)13(15)16/h1-6H,7-8H2,(H,15,16)
InChIKeyQMXJMLPXSYQTQQ-UHFFFAOYSA-N
MW314.75 g/mol
LogP2.75
Rot. Bonds5

About 5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid

5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid (PubChem CID 4516597) has the molecular formula C13H11ClO5S and a molecular weight of 314.75 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid
PubChem CID4516597
Molecular FormulaC13H11ClO5S
Molecular Weight314.75 g/mol
Exact Mass314.00
IUPAC Name5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1
InChIInChI=1S/C13H11ClO5S/c14-11-4-2-1-3-9(11)7-20(17,18)8-10-5-6-12(19-10)13(15)16/h1-6H,7-8H2,(H,15,16)
InChIKeyQMXJMLPXSYQTQQ-UHFFFAOYSA-N
XLogP2.75
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(2-chlorophenyl)acetyl]furan-2-carboxylic acid
CID 106946683
ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 15993081
N-[2-(4-chlorophenyl)ethyl]-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide
CID 5049846
5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid
CID 82182720
5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid
CID 43345210
methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate
CID 127244389
5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 46371008
5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 92730218
5-[(2-ethylphenyl)methyl]furan-2-carboxylic acid
CID 21387582
N-[(2-chlorophenyl)methyl]-5-[(2-ethylphenyl)sulfonylmethyl]furan-2-carboxamide
CID 20859683
5-[2-(2-methoxyphenyl)ethyl]furan-2-carboxylic acid
CID 23148945
2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline
CID 103288816

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid (CID 4516597) is 5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid?
The InChIKey is QMXJMLPXSYQTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO5S/c14-11-4-2-1-3-9(11)7-20(17,18)8-10-5-6-12(19-10)13(15)16/h1-6H,7-8H2,(H,15,16).
What are the key properties of 5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid?
5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid has a molecular weight of 314.75 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 4516597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).