2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid

C13H14O4S — CID 176888626

IUPAC2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)C2CC2)ccc1C1CC1
InChIInChI=1S/C13H14O4S/c14-13(15)12-7-10(18(16,17)9-3-4-9)5-6-11(12)8-1-2-8/h5-9H,1-4H2,(H,14,15)
InChIKeyUVYFRYSZDDLBOJ-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.20
Rot. Bonds4

About 2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid

2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid (PubChem CID 176888626) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid
PubChem CID176888626
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)C2CC2)ccc1C1CC1
InChIInChI=1S/C13H14O4S/c14-13(15)12-7-10(18(16,17)9-3-4-9)5-6-11(12)8-1-2-8/h5-9H,1-4H2,(H,14,15)
InChIKeyUVYFRYSZDDLBOJ-UHFFFAOYSA-N
XLogP2.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid?
The IUPAC name of 2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid (CID 176888626) is 2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid.
What is the SMILES notation for 2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid?
The canonical SMILES for 2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)C2CC2)ccc1C1CC1.
What is the InChIKey of 2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid?
The InChIKey is UVYFRYSZDDLBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c14-13(15)12-7-10(18(16,17)9-3-4-9)5-6-11(12)8-1-2-8/h5-9H,1-4H2,(H,14,15).
What are the key properties of 2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid?
2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-cyclopropylsulfonylbenzoic acid is sourced from PubChem (CID 176888626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).