3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid

C10H9ClO4S — CID 69265582

IUPAC3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid
SMILESCOC(=O)CSc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H9ClO4S/c1-15-9(12)5-16-8-3-2-6(10(13)14)4-7(8)11/h2-4H,5H2,1H3,(H,13,14)
InChIKeyCBHOPHMDJRNFLB-UHFFFAOYSA-N
MW260.70 g/mol
LogP2.30
Rot. Bonds4

About 3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid

3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid (PubChem CID 69265582) has the molecular formula C10H9ClO4S and a molecular weight of 260.70 g/mol. Its IUPAC name is 3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid
PubChem CID69265582
Molecular FormulaC10H9ClO4S
Molecular Weight260.70 g/mol
Exact Mass259.99
IUPAC Name3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid
SMILESCOC(=O)CSc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H9ClO4S/c1-15-9(12)5-16-8-3-2-6(10(13)14)4-7(8)11/h2-4H,5H2,1H3,(H,13,14)
InChIKeyCBHOPHMDJRNFLB-UHFFFAOYSA-N
XLogP2.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid?
The IUPAC name of 3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid (CID 69265582) is 3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid?
The canonical SMILES for 3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid is COC(=O)CSc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid?
The InChIKey is CBHOPHMDJRNFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4S/c1-15-9(12)5-16-8-3-2-6(10(13)14)4-7(8)11/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid?
3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid has a molecular weight of 260.70 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid is sourced from PubChem (CID 69265582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).