5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid

C14H20O4S2 — CID 106721901

IUPAC5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid
SMILESCc1ccc(SCCS(=O)(=O)C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C14H20O4S2/c1-10-5-6-11(9-12(10)13(15)16)19-7-8-20(17,18)14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,16)
InChIKeyWPXQVZXJOPJTLJ-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.00
Rot. Bonds5

About 5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid

5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid (PubChem CID 106721901) has the molecular formula C14H20O4S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid
PubChem CID106721901
Molecular FormulaC14H20O4S2
Molecular Weight316.44 g/mol
Exact Mass316.08
IUPAC Name5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid
SMILESCc1ccc(SCCS(=O)(=O)C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C14H20O4S2/c1-10-5-6-11(9-12(10)13(15)16)19-7-8-20(17,18)14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,16)
InChIKeyWPXQVZXJOPJTLJ-UHFFFAOYSA-N
XLogP3.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
CID 106721836
2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
CID 113242482
2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid
CID 143163130
5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 103696888
4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid
CID 21273771
2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107282695
5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid
CID 113371772
5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid
CID 106993416
4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
CID 107673941
5-(dimethylaminosulfanyl)-2-methylbenzoic acid
CID 162730846
5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
CID 113371729
4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 60917284

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid?
The IUPAC name of 5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid (CID 106721901) is 5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid is Cc1ccc(SCCS(=O)(=O)C(C)(C)C)cc1C(=O)O.
What is the InChIKey of 5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid?
The InChIKey is WPXQVZXJOPJTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S2/c1-10-5-6-11(9-12(10)13(15)16)19-7-8-20(17,18)14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,16).
What are the key properties of 5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid?
5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid has a molecular weight of 316.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid is sourced from PubChem (CID 106721901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).