4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid

C13H10ClFO10S4 — CID 159013050

IUPAC4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1ccc(S(=O)(=O)CS(=O)(=O)c2ccc(F)cc2Cl)c(S(=O)(=O)O)c1
InChIInChI=1S/C13H10ClFO10S4/c14-10-5-8(15)1-3-11(10)26(16,17)7-27(18,19)12-4-2-9(28(20,21)22)6-13(12)29(23,24)25/h1-6H,7H2,(H,20,21,22)(H,23,24,25)
InChIKeyMQKNLNVWRJBDLR-UHFFFAOYSA-N
MW508.93 g/mol
LogP1.18
Rot. Bonds6

About 4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid

4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid (PubChem CID 159013050) has the molecular formula C13H10ClFO10S4 and a molecular weight of 508.93 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid
PubChem CID159013050
Molecular FormulaC13H10ClFO10S4
Molecular Weight508.93 g/mol
Exact Mass507.88
IUPAC Name4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1ccc(S(=O)(=O)CS(=O)(=O)c2ccc(F)cc2Cl)c(S(=O)(=O)O)c1
InChIInChI=1S/C13H10ClFO10S4/c14-10-5-8(15)1-3-11(10)26(16,17)7-27(18,19)12-4-2-9(28(20,21)22)6-13(12)29(23,24)25/h1-6H,7H2,(H,20,21,22)(H,23,24,25)
InChIKeyMQKNLNVWRJBDLR-UHFFFAOYSA-N
XLogP1.18
TPSA177.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.93
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid
CID 160737389
4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial
CID 123912564
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
2-chloro-N-[2-[(2-chloro-4-fluorophenyl)sulfonylamino]ethyl]-4-fluorobenzenesulfonamide
CID 52565640
2,4-difluorobenzenesulfonic acid;hydroiodide
CID 172866056
methyl 2-chloro-4-fluorobenzenesulfonate
CID 89056291
4-fluorobenzenesulfonic acid;hydrochloride
CID 87503782
2-chloro-N-ethyl-4-fluorobenzenesulfonamide
CID 18338331
8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid
CID 10085758
2-chloro-4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide
CID 55083819
2-chloro-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 47154916
2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 59383485

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid (CID 159013050) is 4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid is O=S(=O)(O)c1ccc(S(=O)(=O)CS(=O)(=O)c2ccc(F)cc2Cl)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid?
The InChIKey is MQKNLNVWRJBDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO10S4/c14-10-5-8(15)1-3-11(10)26(16,17)7-27(18,19)12-4-2-9(28(20,21)22)6-13(12)29(23,24)25/h1-6H,7H2,(H,20,21,22)(H,23,24,25).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid?
4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid has a molecular weight of 508.93 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 159013050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).