5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid

C13H17BrO5S — CID 103696888

IUPAC5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H17BrO5S/c1-13(2,3)20(17,18)7-6-19-11-5-4-9(14)8-10(11)12(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyDSSVJDAVCFFEQM-UHFFFAOYSA-N
MW365.25 g/mol
LogP2.74
Rot. Bonds5

About 5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid

5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid (PubChem CID 103696888) has the molecular formula C13H17BrO5S and a molecular weight of 365.25 g/mol. Its IUPAC name is 5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid
PubChem CID103696888
Molecular FormulaC13H17BrO5S
Molecular Weight365.25 g/mol
Exact Mass364.00
IUPAC Name5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H17BrO5S/c1-13(2,3)20(17,18)7-6-19-11-5-4-9(14)8-10(11)12(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyDSSVJDAVCFFEQM-UHFFFAOYSA-N
XLogP2.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid
CID 103696890
4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 106954839
4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
CID 107673941
1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 106721991
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
(1R)-1-[4-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]ethanamine
CID 106722564
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
5-bromo-2-(2-phenylethoxy)benzoic acid
CID 16641240
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 83144929
5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62326683

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid?
The IUPAC name of 5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid (CID 103696888) is 5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid?
The canonical SMILES for 5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid is CC(C)(C)S(=O)(=O)CCOc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid?
The InChIKey is DSSVJDAVCFFEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO5S/c1-13(2,3)20(17,18)7-6-19-11-5-4-9(14)8-10(11)12(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid?
5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid has a molecular weight of 365.25 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid is sourced from PubChem (CID 103696888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).