7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid

C10H5ClO6S — CID 87854322

IUPAC7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(S(=O)(=O)Cl)cc2c(=O)o1
InChIInChI=1S/C10H5ClO6S/c11-18(15,16)6-2-1-5-3-8(9(12)13)17-10(14)7(5)4-6/h1-4H,(H,12,13)
InChIKeyXRLVXFOLCRDYDC-UHFFFAOYSA-N
MW288.66 g/mol
LogP1.42
Rot. Bonds2

About 7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid

7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid (PubChem CID 87854322) has the molecular formula C10H5ClO6S and a molecular weight of 288.66 g/mol. Its IUPAC name is 7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid
PubChem CID87854322
Molecular FormulaC10H5ClO6S
Molecular Weight288.66 g/mol
Exact Mass287.95
IUPAC Name7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(S(=O)(=O)Cl)cc2c(=O)o1
InChIInChI=1S/C10H5ClO6S/c11-18(15,16)6-2-1-5-3-8(9(12)13)17-10(14)7(5)4-6/h1-4H,(H,12,13)
InChIKeyXRLVXFOLCRDYDC-UHFFFAOYSA-N
XLogP1.42
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid?
The IUPAC name of 7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid (CID 87854322) is 7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid.
What is the SMILES notation for 7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid?
The canonical SMILES for 7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid is O=C(O)c1cc2ccc(S(=O)(=O)Cl)cc2c(=O)o1.
What is the InChIKey of 7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid?
The InChIKey is XRLVXFOLCRDYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClO6S/c11-18(15,16)6-2-1-5-3-8(9(12)13)17-10(14)7(5)4-6/h1-4H,(H,12,13).
What are the key properties of 7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid?
7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid has a molecular weight of 288.66 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid is sourced from PubChem (CID 87854322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).