2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid

C21H32O5S — CID 150786248

IUPAC2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid
SMILESCCCCCCCCC(COc1ccc(S(C)(=O)=O)cc1C(=O)O)C1CC1
InChIInChI=1S/C21H32O5S/c1-3-4-5-6-7-8-9-17(16-10-11-16)15-26-20-13-12-18(27(2,24)25)14-19(20)21(22)23/h12-14,16-17H,3-11,15H2,1-2H3,(H,22,23)
InChIKeyKCXIXMWJSXFZHI-UHFFFAOYSA-N
MW396.55 g/mol
LogP4.94
Rot. Bonds13

About 2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid

2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid (PubChem CID 150786248) has the molecular formula C21H32O5S and a molecular weight of 396.55 g/mol. Its IUPAC name is 2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid
PubChem CID150786248
Molecular FormulaC21H32O5S
Molecular Weight396.55 g/mol
Exact Mass396.20
IUPAC Name2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid
SMILESCCCCCCCCC(COc1ccc(S(C)(=O)=O)cc1C(=O)O)C1CC1
InChIInChI=1S/C21H32O5S/c1-3-4-5-6-7-8-9-17(16-10-11-16)15-26-20-13-12-18(27(2,24)25)14-19(20)21(22)23/h12-14,16-17H,3-11,15H2,1-2H3,(H,22,23)
InChIKeyKCXIXMWJSXFZHI-UHFFFAOYSA-N
XLogP4.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid
CID 150593575
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
5-decylsulfonyl-2-propan-2-yloxybenzoic acid
CID 150223089
5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 69343735
2-ethoxy-5-(pentylsulfamoyl)benzoic acid
CID 43327811
2,5-didodecoxybenzoic acid
CID 168826367
2-butoxy-5-methylsulfonylbenzenecarbothioamide
CID 23503178
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104
N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide
CID 67551251
5-methyl-2-nonoxybenzoic acid
CID 63463067
5-bromo-2-nonoxybenzoic acid
CID 43129492

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid?
The IUPAC name of 2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid (CID 150786248) is 2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid is CCCCCCCCC(COc1ccc(S(C)(=O)=O)cc1C(=O)O)C1CC1.
What is the InChIKey of 2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid?
The InChIKey is KCXIXMWJSXFZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5S/c1-3-4-5-6-7-8-9-17(16-10-11-16)15-26-20-13-12-18(27(2,24)25)14-19(20)21(22)23/h12-14,16-17H,3-11,15H2,1-2H3,(H,22,23).
What are the key properties of 2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid?
2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid has a molecular weight of 396.55 g/mol, XLogP of 4.94, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyldecoxy)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 150786248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).