4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid

C9H4Cl2O4S — CID 22101440

IUPAC4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid
SMILESC#Cc1cc(Cl)c(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C9H4Cl2O4S/c1-2-5-3-7(10)8(16(11,14)15)4-6(5)9(12)13/h1,3-4H,(H,12,13)
InChIKeyWWLKFLWGPKISRM-UHFFFAOYSA-N
MW279.10 g/mol
LogP1.95
Rot. Bonds2

About 4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid

4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid (PubChem CID 22101440) has the molecular formula C9H4Cl2O4S and a molecular weight of 279.10 g/mol. Its IUPAC name is 4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid.

Molecular Properties

Compound Name4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid
PubChem CID22101440
Molecular FormulaC9H4Cl2O4S
Molecular Weight279.10 g/mol
Exact Mass277.92
IUPAC Name4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid
SMILESC#Cc1cc(Cl)c(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C9H4Cl2O4S/c1-2-5-3-7(10)8(16(11,14)15)4-6(5)9(12)13/h1,3-4H,(H,12,13)
InChIKeyWWLKFLWGPKISRM-UHFFFAOYSA-N
XLogP1.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid?
The IUPAC name of 4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid (CID 22101440) is 4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid.
What is the SMILES notation for 4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid?
The canonical SMILES for 4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid is C#Cc1cc(Cl)c(S(=O)(=O)Cl)cc1C(=O)O.
What is the InChIKey of 4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid?
The InChIKey is WWLKFLWGPKISRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2O4S/c1-2-5-3-7(10)8(16(11,14)15)4-6(5)9(12)13/h1,3-4H,(H,12,13).
What are the key properties of 4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid?
4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid has a molecular weight of 279.10 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid is sourced from PubChem (CID 22101440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).