4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid

C11H11ClO4S — CID 174568722

IUPAC4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCC1c2cccc(S(=O)(=O)Cl)c2CC1C(=O)O
InChIInChI=1S/C11H11ClO4S/c1-6-7-3-2-4-10(17(12,15)16)9(7)5-8(6)11(13)14/h2-4,6,8H,5H2,1H3,(H,13,14)
InChIKeyYBZHDTNITUHWKH-UHFFFAOYSA-N
MW274.72 g/mol
LogP1.97
Rot. Bonds2

About 4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid

4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 174568722) has the molecular formula C11H11ClO4S and a molecular weight of 274.72 g/mol. Its IUPAC name is 4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID174568722
Molecular FormulaC11H11ClO4S
Molecular Weight274.72 g/mol
Exact Mass274.01
IUPAC Name4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCC1c2cccc(S(=O)(=O)Cl)c2CC1C(=O)O
InChIInChI=1S/C11H11ClO4S/c1-6-7-3-2-4-10(17(12,15)16)9(7)5-8(6)11(13)14/h2-4,6,8H,5H2,1H3,(H,13,14)
InChIKeyYBZHDTNITUHWKH-UHFFFAOYSA-N
XLogP1.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid (CID 174568722) is 4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid is CC1c2cccc(S(=O)(=O)Cl)c2CC1C(=O)O.
What is the InChIKey of 4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is YBZHDTNITUHWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4S/c1-6-7-3-2-4-10(17(12,15)16)9(7)5-8(6)11(13)14/h2-4,6,8H,5H2,1H3,(H,13,14).
What are the key properties of 4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid?
4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 274.72 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorosulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 174568722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).