1-(benzenesulfonyl)cyclopropane-1-carboxylic acid

C10H10O4S — CID 786445

IUPAC1-(benzenesulfonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C10H10O4S/c11-9(12)10(6-7-10)15(13,14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKeyYDOBIWATTBNXMG-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.08
Rot. Bonds3

About 1-(benzenesulfonyl)cyclopropane-1-carboxylic acid

1-(benzenesulfonyl)cyclopropane-1-carboxylic acid (PubChem CID 786445) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-(benzenesulfonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)cyclopropane-1-carboxylic acid
PubChem CID786445
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name1-(benzenesulfonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C10H10O4S/c11-9(12)10(6-7-10)15(13,14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKeyYDOBIWATTBNXMG-UHFFFAOYSA-N
XLogP1.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)cyclopropane-1-carboxylic acid (CID 786445) is 1-(benzenesulfonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)cyclopropane-1-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)cyclopropane-1-carboxylic acid?
The InChIKey is YDOBIWATTBNXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c11-9(12)10(6-7-10)15(13,14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12).
What are the key properties of 1-(benzenesulfonyl)cyclopropane-1-carboxylic acid?
1-(benzenesulfonyl)cyclopropane-1-carboxylic acid has a molecular weight of 226.25 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 786445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).