2-(2-ethylhexylsulfanyloxy)benzoic acid

C15H22O3S — CID 19826255

IUPAC2-(2-ethylhexylsulfanyloxy)benzoic acid
SMILESCCCCC(CC)CSOc1ccccc1C(=O)O
InChIInChI=1S/C15H22O3S/c1-3-5-8-12(4-2)11-19-18-14-10-7-6-9-13(14)15(16)17/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,16,17)
InChIKeyRXTHDRNAULQKDU-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.63
Rot. Bonds9

About 2-(2-ethylhexylsulfanyloxy)benzoic acid

2-(2-ethylhexylsulfanyloxy)benzoic acid (PubChem CID 19826255) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is 2-(2-ethylhexylsulfanyloxy)benzoic acid.

Molecular Properties

Compound Name2-(2-ethylhexylsulfanyloxy)benzoic acid
PubChem CID19826255
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name2-(2-ethylhexylsulfanyloxy)benzoic acid
SMILESCCCCC(CC)CSOc1ccccc1C(=O)O
InChIInChI=1S/C15H22O3S/c1-3-5-8-12(4-2)11-19-18-14-10-7-6-9-13(14)15(16)17/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,16,17)
InChIKeyRXTHDRNAULQKDU-UHFFFAOYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
2-tetradecan-5-yloxybenzoic acid
CID 54162173
2-(4-propylnonanoyloxy)benzoic acid
CID 142701895
2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid
CID 139819125
CID 174954511
CID 174954511
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
2-[1-(dipentylamino)pentoxy]benzoic acid
CID 66774571
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexylsulfanyloxy)benzoic acid?
The IUPAC name of 2-(2-ethylhexylsulfanyloxy)benzoic acid (CID 19826255) is 2-(2-ethylhexylsulfanyloxy)benzoic acid.
What is the SMILES notation for 2-(2-ethylhexylsulfanyloxy)benzoic acid?
The canonical SMILES for 2-(2-ethylhexylsulfanyloxy)benzoic acid is CCCCC(CC)CSOc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-ethylhexylsulfanyloxy)benzoic acid?
The InChIKey is RXTHDRNAULQKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-3-5-8-12(4-2)11-19-18-14-10-7-6-9-13(14)15(16)17/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-ethylhexylsulfanyloxy)benzoic acid?
2-(2-ethylhexylsulfanyloxy)benzoic acid has a molecular weight of 282.40 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexylsulfanyloxy)benzoic acid is sourced from PubChem (CID 19826255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).