2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid

C11H15NO5S2 — CID 63856271

IUPAC2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid
SMILESCOCCCSc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C11H15NO5S2/c1-17-5-2-6-18-10-4-3-8(19(12,15)16)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14)(H2,12,15,16)
InChIKeyXXVMGLJOWHWRLV-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.16
Rot. Bonds7

About 2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid

2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid (PubChem CID 63856271) has the molecular formula C11H15NO5S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid
PubChem CID63856271
Molecular FormulaC11H15NO5S2
Molecular Weight305.38 g/mol
Exact Mass305.04
IUPAC Name2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid
SMILESCOCCCSc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C11H15NO5S2/c1-17-5-2-6-18-10-4-3-8(19(12,15)16)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14)(H2,12,15,16)
InChIKeyXXVMGLJOWHWRLV-UHFFFAOYSA-N
XLogP1.16
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid
CID 63660072
2-(3-methoxypropylamino)-5-sulfamoylbenzoic acid
CID 43235564
2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid
CID 63009379
2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid
CID 43322728
5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid
CID 3618475
2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid
CID 63857410
2-phenylsulfanyl-5-sulfamoylbenzoic acid
CID 43217535
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
2-bromo-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 31540706
2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid
CID 62700951
2-methoxyethyl 2-methoxy-5-sulfamoylbenzoate
CID 27910852
2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid
CID 106247934

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid?
The IUPAC name of 2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid (CID 63856271) is 2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid is COCCCSc1ccc(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid?
The InChIKey is XXVMGLJOWHWRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S2/c1-17-5-2-6-18-10-4-3-8(19(12,15)16)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14)(H2,12,15,16).
What are the key properties of 2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid?
2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid has a molecular weight of 305.38 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 63856271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).