2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid

C11H10Cl2O6S2 — CID 61057559

IUPAC2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)C2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C11H10Cl2O6S2/c12-6-3-8(11(14)15)10(13)9(4-6)21(18,19)7-1-2-20(16,17)5-7/h3-4,7H,1-2,5H2,(H,14,15)
InChIKeyDMNXDIXKPQESCT-UHFFFAOYSA-N
MW373.24 g/mol
LogP1.65
Rot. Bonds3

About 2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid

2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid (PubChem CID 61057559) has the molecular formula C11H10Cl2O6S2 and a molecular weight of 373.24 g/mol. Its IUPAC name is 2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid
PubChem CID61057559
Molecular FormulaC11H10Cl2O6S2
Molecular Weight373.24 g/mol
Exact Mass371.93
IUPAC Name2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)C2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C11H10Cl2O6S2/c12-6-3-8(11(14)15)10(13)9(4-6)21(18,19)7-1-2-20(16,17)5-7/h3-4,7H,1-2,5H2,(H,14,15)
InChIKeyDMNXDIXKPQESCT-UHFFFAOYSA-N
XLogP1.65
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 61058790
4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline
CID 81181045
5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid
CID 61058662
3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43514529
2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 43514463
5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64748338
3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43419773
(2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
CID 124739681
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 43514550
N-(4-chlorophenyl)-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364509
4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-hydroxybenzoic acid
CID 43361376
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
CID 62132347

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid?
The IUPAC name of 2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid (CID 61057559) is 2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid?
The canonical SMILES for 2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)C2CCS(=O)(=O)C2)c1Cl.
What is the InChIKey of 2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid?
The InChIKey is DMNXDIXKPQESCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O6S2/c12-6-3-8(11(14)15)10(13)9(4-6)21(18,19)7-1-2-20(16,17)5-7/h3-4,7H,1-2,5H2,(H,14,15).
What are the key properties of 2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid?
2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid has a molecular weight of 373.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid is sourced from PubChem (CID 61057559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).