4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid

C11H9ClO4S — CID 168528704

IUPAC4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(-c2ccco2)cc1Cl
InChIInChI=1S/C11H9ClO4S/c1-7-5-11(17(13,14)15)8(6-9(7)12)10-3-2-4-16-10/h2-6H,1H3,(H,13,14,15)
InChIKeyFPFXCSXLBVFJHJ-UHFFFAOYSA-N
MW272.71 g/mol
LogP3.16
Rot. Bonds2

About 4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid

4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid (PubChem CID 168528704) has the molecular formula C11H9ClO4S and a molecular weight of 272.71 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid
PubChem CID168528704
Molecular FormulaC11H9ClO4S
Molecular Weight272.71 g/mol
Exact Mass271.99
IUPAC Name4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(-c2ccco2)cc1Cl
InChIInChI=1S/C11H9ClO4S/c1-7-5-11(17(13,14)15)8(6-9(7)12)10-3-2-4-16-10/h2-6H,1H3,(H,13,14,15)
InChIKeyFPFXCSXLBVFJHJ-UHFFFAOYSA-N
XLogP3.16
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2,5-dimethylbenzenesulfonic acid
CID 14910662
2-(4-bromo-5-chloro-2-methylphenyl)furan
CID 168524424
2-(2-chloro-3-methylphenyl)furan
CID 168528578
3-(furan-2-yl)-4-methylphenol
CID 131162785
2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid
CID 87613952
2-(4-chloro-3,5-dimethylphenyl)furan
CID 168527809
2,4-dichloro-6-(furan-2-yl)phenol
CID 168524545
4,5-dichloro-2-(furan-2-yl)-N-(2-methylpropyl)aniline
CID 168525372
4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid
CID 163837989
ethane;2-(2-methylphenyl)furan
CID 142082580
5-chloro-6-(furan-2-yl)-1-hydroxy-3H-2,1-benzoxaborole
CID 140829438
1-chloro-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,5-dimethylbenzene
CID 19736981

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid?
The IUPAC name of 4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid (CID 168528704) is 4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid.
What is the SMILES notation for 4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid?
The canonical SMILES for 4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(-c2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid?
The InChIKey is FPFXCSXLBVFJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO4S/c1-7-5-11(17(13,14)15)8(6-9(7)12)10-3-2-4-16-10/h2-6H,1H3,(H,13,14,15).
What are the key properties of 4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid?
4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid has a molecular weight of 272.71 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid is sourced from PubChem (CID 168528704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).