9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid

C19H12ClO5S+ — CID 172863913

IUPAC9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid
SMILESCOC(=O)[s+]1cc(C(=O)O)c2c1-c1ccccc1Oc1ccc(Cl)cc1-2
InChIInChI=1S/C19H11ClO5S/c1-24-19(23)26-9-13(18(21)22)16-12-8-10(20)6-7-15(12)25-14-5-3-2-4-11(14)17(16)26/h2-9H,1H3/p+1
InChIKeyZSMMUVLQDGGKEL-UHFFFAOYSA-O
MW387.82 g/mol
LogP5.84
Rot. Bonds2

About 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid

9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid (PubChem CID 172863913) has the molecular formula C19H12ClO5S+ and a molecular weight of 387.82 g/mol. Its IUPAC name is 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid.

Molecular Properties

Compound Name9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid
PubChem CID172863913
Molecular FormulaC19H12ClO5S+
Molecular Weight387.82 g/mol
Exact Mass387.01
IUPAC Name9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid
SMILESCOC(=O)[s+]1cc(C(=O)O)c2c1-c1ccccc1Oc1ccc(Cl)cc1-2
InChIInChI=1S/C19H11ClO5S/c1-24-19(23)26-9-13(18(21)22)16-12-8-10(20)6-7-15(12)25-14-5-3-2-4-11(14)17(16)26/h2-9H,1H3/p+1
InChIKeyZSMMUVLQDGGKEL-UHFFFAOYSA-O
XLogP5.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.82
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid with MolForge

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Related Compounds

9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate
CID 172863912
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CID 15263203
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CID 67933497
4-chloro-2-phenylbenzoic acid
CID 11424784
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid?
The IUPAC name of 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid (CID 172863913) is 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid.
What is the SMILES notation for 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid?
The canonical SMILES for 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid is COC(=O)[s+]1cc(C(=O)O)c2c1-c1ccccc1Oc1ccc(Cl)cc1-2.
What is the InChIKey of 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid?
The InChIKey is ZSMMUVLQDGGKEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H11ClO5S/c1-24-19(23)26-9-13(18(21)22)16-12-8-10(20)6-7-15(12)25-14-5-3-2-4-11(14)17(16)26/h2-9H,1H3/p+1.
What are the key properties of 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid?
9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid has a molecular weight of 387.82 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid is sourced from PubChem (CID 172863913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).