2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid

C13H17NO5S2 — CID 43296540

IUPAC2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid
SMILESCN(C1CCSC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H17NO5S2/c1-14(10-6-7-20-9-10)21(17,18)12-4-2-11(3-5-12)19-8-13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyKGNBWTKBRUGQHM-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.28
Rot. Bonds6

About 2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid

2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid (PubChem CID 43296540) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid
PubChem CID43296540
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid
SMILESCN(C1CCSC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H17NO5S2/c1-14(10-6-7-20-9-10)21(17,18)12-4-2-11(3-5-12)19-8-13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyKGNBWTKBRUGQHM-UHFFFAOYSA-N
XLogP1.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid (CID 43296540) is 2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid is CN(C1CCSC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid?
The InChIKey is KGNBWTKBRUGQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-14(10-6-7-20-9-10)21(17,18)12-4-2-11(3-5-12)19-8-13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16).
What are the key properties of 2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid?
2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid has a molecular weight of 331.42 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid is sourced from PubChem (CID 43296540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).