2-hexoxy-5-sulfamoylbenzoic acid

C13H19NO5S — CID 43322679

IUPAC2-hexoxy-5-sulfamoylbenzoic acid
SMILESCCCCCCOc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-2-3-4-5-8-19-12-7-6-10(20(14,17)18)9-11(12)13(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)(H2,14,17,18)
InChIKeySXKYHZMANSBQEQ-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.99
Rot. Bonds8

About 2-hexoxy-5-sulfamoylbenzoic acid

2-hexoxy-5-sulfamoylbenzoic acid (PubChem CID 43322679) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-hexoxy-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-hexoxy-5-sulfamoylbenzoic acid
PubChem CID43322679
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-hexoxy-5-sulfamoylbenzoic acid
SMILESCCCCCCOc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-2-3-4-5-8-19-12-7-6-10(20(14,17)18)9-11(12)13(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)(H2,14,17,18)
InChIKeySXKYHZMANSBQEQ-UHFFFAOYSA-N
XLogP1.99
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid
CID 43342335
3-bromo-4-nonoxybenzenesulfonamide
CID 43342292
2-pent-4-enoxy-5-sulfamoylbenzoic acid
CID 79114371
2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid
CID 82913282
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
3-fluoro-4-octoxybenzenesulfonamide
CID 43342399
2,5-didodecoxybenzoic acid
CID 168826367
5-methyl-2-nonoxybenzoic acid
CID 63463067
5-bromo-2-nonoxybenzoic acid
CID 43129492
2-but-3-enoxy-5-sulfamoylbenzoic acid
CID 43322681
5-fluoro-2-nonoxybenzoic acid
CID 115297915
4-amino-3-hexoxybenzenesulfonamide
CID 82898886

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-5-sulfamoylbenzoic acid?
The IUPAC name of 2-hexoxy-5-sulfamoylbenzoic acid (CID 43322679) is 2-hexoxy-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-hexoxy-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-hexoxy-5-sulfamoylbenzoic acid is CCCCCCOc1ccc(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-hexoxy-5-sulfamoylbenzoic acid?
The InChIKey is SXKYHZMANSBQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-2-3-4-5-8-19-12-7-6-10(20(14,17)18)9-11(12)13(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)(H2,14,17,18).
What are the key properties of 2-hexoxy-5-sulfamoylbenzoic acid?
2-hexoxy-5-sulfamoylbenzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-5-sulfamoylbenzoic acid is sourced from PubChem (CID 43322679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).