2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid

C13H18O4S2 — CID 113242482

IUPAC2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
SMILESCC(C)(C)S(=O)(=O)CCSc1ccccc1C(=O)O
InChIInChI=1S/C13H18O4S2/c1-13(2,3)19(16,17)9-8-18-11-7-5-4-6-10(11)12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKeyHXWNJNXXMZQHOT-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.69
Rot. Bonds5

About 2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid

2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid (PubChem CID 113242482) has the molecular formula C13H18O4S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
PubChem CID113242482
Molecular FormulaC13H18O4S2
Molecular Weight302.42 g/mol
Exact Mass302.06
IUPAC Name2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
SMILESCC(C)(C)S(=O)(=O)CCSc1ccccc1C(=O)O
InChIInChI=1S/C13H18O4S2/c1-13(2,3)19(16,17)9-8-18-11-7-5-4-6-10(11)12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKeyHXWNJNXXMZQHOT-UHFFFAOYSA-N
XLogP2.69
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
CID 106721836
5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid
CID 106721901
2-(2-acetamidoethylsulfanyl)benzoic acid
CID 43241365
2-pent-3-ynylsulfanylbenzoic acid
CID 104804176
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
CID 16788843
2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 63893057
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
CID 58554631
2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid
CID 11121295

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid?
The IUPAC name of 2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid (CID 113242482) is 2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid?
The canonical SMILES for 2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid is CC(C)(C)S(=O)(=O)CCSc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid?
The InChIKey is HXWNJNXXMZQHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S2/c1-13(2,3)19(16,17)9-8-18-11-7-5-4-6-10(11)12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15).
What are the key properties of 2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid?
2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid has a molecular weight of 302.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid is sourced from PubChem (CID 113242482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).