4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid

C13H15ClO5S — CID 22118455

IUPAC4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(SCC(C)(C)C(=O)O)c(Cl)cc1C(=O)O
InChIInChI=1S/C13H15ClO5S/c1-13(2,12(17)18)6-20-10-5-9(19-3)7(11(15)16)4-8(10)14/h4-5H,6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyREIRIGNWODDDHX-UHFFFAOYSA-N
MW318.78 g/mol
LogP3.25
Rot. Bonds6

About 4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid

4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid (PubChem CID 22118455) has the molecular formula C13H15ClO5S and a molecular weight of 318.78 g/mol. Its IUPAC name is 4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid
PubChem CID22118455
Molecular FormulaC13H15ClO5S
Molecular Weight318.78 g/mol
Exact Mass318.03
IUPAC Name4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(SCC(C)(C)C(=O)O)c(Cl)cc1C(=O)O
InChIInChI=1S/C13H15ClO5S/c1-13(2,12(17)18)6-20-10-5-9(19-3)7(11(15)16)4-8(10)14/h4-5H,6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyREIRIGNWODDDHX-UHFFFAOYSA-N
XLogP3.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid?
The IUPAC name of 4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid (CID 22118455) is 4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid?
The canonical SMILES for 4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid is COc1cc(SCC(C)(C)C(=O)O)c(Cl)cc1C(=O)O.
What is the InChIKey of 4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid?
The InChIKey is REIRIGNWODDDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5S/c1-13(2,12(17)18)6-20-10-5-9(19-3)7(11(15)16)4-8(10)14/h4-5H,6H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid?
4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid has a molecular weight of 318.78 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxy-2-methylpropyl)sulfanyl-5-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 22118455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).