6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

C14H11ClO3S — CID 127028000

IUPAC6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCOc1ccc2c(c1Cl)CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C14H11ClO3S/c1-18-10-5-4-9-8(12(10)15)3-2-7-6-11(14(16)17)19-13(7)9/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyHOWPBCQQSDWEAW-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.87
Rot. Bonds2

About 6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 127028000) has the molecular formula C14H11ClO3S and a molecular weight of 294.76 g/mol. Its IUPAC name is 6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID127028000
Molecular FormulaC14H11ClO3S
Molecular Weight294.76 g/mol
Exact Mass294.01
IUPAC Name6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCOc1ccc2c(c1Cl)CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C14H11ClO3S/c1-18-10-5-4-9-8(12(10)15)3-2-7-6-11(14(16)17)19-13(7)9/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyHOWPBCQQSDWEAW-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 127028000) is 6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is COc1ccc2c(c1Cl)CCc1cc(C(=O)O)sc1-2.
What is the InChIKey of 6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is HOWPBCQQSDWEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO3S/c1-18-10-5-4-9-8(12(10)15)3-2-7-6-11(14(16)17)19-13(7)9/h4-6H,2-3H2,1H3,(H,16,17).
What are the key properties of 6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 294.76 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 127028000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).