2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid

C13H17NO6S — CID 2891931

IUPAC2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
SMILESCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)O
InChIInChI=1S/C13H17NO6S/c1-19-12-5-4-10(7-11(12)13(15)16)21(17,18)14-8-9-3-2-6-20-9/h4-5,7,9,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyBGEISYFKCAFHOB-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.85
Rot. Bonds6

About 2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid

2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 2891931) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
PubChem CID2891931
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
SMILESCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)O
InChIInChI=1S/C13H17NO6S/c1-19-12-5-4-10(7-11(12)13(15)16)21(17,18)14-8-9-3-2-6-20-9/h4-5,7,9,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyBGEISYFKCAFHOB-UHFFFAOYSA-N
XLogP0.85
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2355944
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CID 7890703
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CID 737526
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CID 89601
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CID 737347
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CID 3315441
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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid (CID 2891931) is 2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid is COc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is BGEISYFKCAFHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-19-12-5-4-10(7-11(12)13(15)16)21(17,18)14-8-9-3-2-6-20-9/h4-5,7,9,14H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of 2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 2891931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).