2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid

C12H17NO6S2 — CID 104656122

IUPAC2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid
SMILESCC(CNS(=O)(=O)c1ccc(OCC(=O)O)cc1)S(C)=O
InChIInChI=1S/C12H17NO6S2/c1-9(20(2)16)7-13-21(17,18)11-5-3-10(4-6-11)19-8-12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
InChIKeyKWWZHCQYRZMIQQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.20
Rot. Bonds8

About 2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid

2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid (PubChem CID 104656122) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid
PubChem CID104656122
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid
SMILESCC(CNS(=O)(=O)c1ccc(OCC(=O)O)cc1)S(C)=O
InChIInChI=1S/C12H17NO6S2/c1-9(20(2)16)7-13-21(17,18)11-5-3-10(4-6-11)19-8-12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
InChIKeyKWWZHCQYRZMIQQ-UHFFFAOYSA-N
XLogP0.20
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,2-difluoroethylsulfamoyl)phenoxy]acetic acid
CID 115405544
2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid
CID 63964634
2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid
CID 104827593
2-(4-propan-2-ylsulfonylphenoxy)acetic acid
CID 82646763
2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid
CID 79236547
2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656097
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151
6-cyano-N-(2-methylsulfinylpropyl)pyridine-3-sulfonamide
CID 115763709
2-[4-(cyclobutylmethylsulfamoyl)phenoxy]acetic acid
CID 43275314
2-[4-(benzenesulfonamidomethyl)phenoxy]acetic acid
CID 23470953
(2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
CID 104935849
2-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]phenoxy]acetic acid
CID 106168686

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid (CID 104656122) is 2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid is CC(CNS(=O)(=O)c1ccc(OCC(=O)O)cc1)S(C)=O.
What is the InChIKey of 2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid?
The InChIKey is KWWZHCQYRZMIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S2/c1-9(20(2)16)7-13-21(17,18)11-5-3-10(4-6-11)19-8-12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid?
2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid is sourced from PubChem (CID 104656122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).