5-methylsulfonyl-2-propan-2-yloxybenzoic acid

C11H14O5S — CID 21100237

IUPAC5-methylsulfonyl-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C11H14O5S/c1-7(2)16-10-5-4-8(17(3,14)15)6-9(10)11(12)13/h4-7H,1-3H3,(H,12,13)
InChIKeyNWXBHCBBFZOTOQ-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.58
Rot. Bonds4

About 5-methylsulfonyl-2-propan-2-yloxybenzoic acid

5-methylsulfonyl-2-propan-2-yloxybenzoic acid (PubChem CID 21100237) has the molecular formula C11H14O5S and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-methylsulfonyl-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name5-methylsulfonyl-2-propan-2-yloxybenzoic acid
PubChem CID21100237
Molecular FormulaC11H14O5S
Molecular Weight258.30 g/mol
Exact Mass258.06
IUPAC Name5-methylsulfonyl-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C11H14O5S/c1-7(2)16-10-5-4-8(17(3,14)15)6-9(10)11(12)13/h4-7H,1-3H3,(H,12,13)
InChIKeyNWXBHCBBFZOTOQ-UHFFFAOYSA-N
XLogP1.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-propan-2-yloxybenzoic acid?
The IUPAC name of 5-methylsulfonyl-2-propan-2-yloxybenzoic acid (CID 21100237) is 5-methylsulfonyl-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 5-methylsulfonyl-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 5-methylsulfonyl-2-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 5-methylsulfonyl-2-propan-2-yloxybenzoic acid?
The InChIKey is NWXBHCBBFZOTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-7(2)16-10-5-4-8(17(3,14)15)6-9(10)11(12)13/h4-7H,1-3H3,(H,12,13).
What are the key properties of 5-methylsulfonyl-2-propan-2-yloxybenzoic acid?
5-methylsulfonyl-2-propan-2-yloxybenzoic acid has a molecular weight of 258.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 21100237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).