4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid

C10H7ClO4S — CID 22101395

IUPAC4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid
SMILESC#Cc1cc(Cl)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C10H7ClO4S/c1-3-6-4-8(11)9(16(2,14)15)5-7(6)10(12)13/h1,4-5H,2H3,(H,12,13)
InChIKeyFERWVGVSGHFWHO-UHFFFAOYSA-N
MW258.68 g/mol
LogP1.42
Rot. Bonds2

About 4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid

4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid (PubChem CID 22101395) has the molecular formula C10H7ClO4S and a molecular weight of 258.68 g/mol. Its IUPAC name is 4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid
PubChem CID22101395
Molecular FormulaC10H7ClO4S
Molecular Weight258.68 g/mol
Exact Mass257.98
IUPAC Name4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid
SMILESC#Cc1cc(Cl)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C10H7ClO4S/c1-3-6-4-8(11)9(16(2,14)15)5-7(6)10(12)13/h1,4-5H,2H3,(H,12,13)
InChIKeyFERWVGVSGHFWHO-UHFFFAOYSA-N
XLogP1.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 51.42
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-2-ethynyl-5-methylsulfonylbenzoic acid?
The IUPAC name of 4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid (CID 22101395) is 4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid?
The canonical SMILES for 4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid is C#Cc1cc(Cl)c(S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid?
The InChIKey is FERWVGVSGHFWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO4S/c1-3-6-4-8(11)9(16(2,14)15)5-7(6)10(12)13/h1,4-5H,2H3,(H,12,13).
What are the key properties of 4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid?
4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid has a molecular weight of 258.68 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 22101395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).