8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

C18H22ClNO8S — CID 71080281

IUPAC8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESCc1cccc(Cl)c1NS(=O)(=O)C1CCC2(C=C1C(=O)O)OC(CO)C(CO)O2
InChIInChI=1S/C18H22ClNO8S/c1-10-3-2-4-12(19)16(10)20-29(25,26)15-5-6-18(7-11(15)17(23)24)27-13(8-21)14(9-22)28-18/h2-4,7,13-15,20-22H,5-6,8-9H2,1H3,(H,23,24)
InChIKeyUHXIWWLJPKWWDG-UHFFFAOYSA-N
MW447.89 g/mol
LogP1.03
Rot. Bonds6

About 8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (PubChem CID 71080281) has the molecular formula C18H22ClNO8S and a molecular weight of 447.89 g/mol. Its IUPAC name is 8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.

Molecular Properties

Compound Name8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
PubChem CID71080281
Molecular FormulaC18H22ClNO8S
Molecular Weight447.89 g/mol
Exact Mass447.08
IUPAC Name8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESCc1cccc(Cl)c1NS(=O)(=O)C1CCC2(C=C1C(=O)O)OC(CO)C(CO)O2
InChIInChI=1S/C18H22ClNO8S/c1-10-3-2-4-12(19)16(10)20-29(25,26)15-5-6-18(7-11(15)17(23)24)27-13(8-21)14(9-22)28-18/h2-4,7,13-15,20-22H,5-6,8-9H2,1H3,(H,23,24)
InChIKeyUHXIWWLJPKWWDG-UHFFFAOYSA-N
XLogP1.03
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The IUPAC name of 8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (CID 71080281) is 8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.
What is the SMILES notation for 8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The canonical SMILES for 8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is Cc1cccc(Cl)c1NS(=O)(=O)C1CCC2(C=C1C(=O)O)OC(CO)C(CO)O2.
What is the InChIKey of 8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The InChIKey is UHXIWWLJPKWWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO8S/c1-10-3-2-4-12(19)16(10)20-29(25,26)15-5-6-18(7-11(15)17(23)24)27-13(8-21)14(9-22)28-18/h2-4,7,13-15,20-22H,5-6,8-9H2,1H3,(H,23,24).
What are the key properties of 8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid has a molecular weight of 447.89 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is sourced from PubChem (CID 71080281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).