2-(12-hexylsulfanyldodecoxy)benzoic acid

C25H42O3S — CID 139706112

IUPAC2-(12-hexylsulfanyldodecoxy)benzoic acid
SMILESCCCCCCSCCCCCCCCCCCCOc1ccccc1C(=O)O
InChIInChI=1S/C25H42O3S/c1-2-3-4-16-21-29-22-17-12-10-8-6-5-7-9-11-15-20-28-24-19-14-13-18-23(24)25(26)27/h13-14,18-19H,2-12,15-17,20-22H2,1H3,(H,26,27)
InChIKeySVGHXJYWDVSKFK-UHFFFAOYSA-N
MW422.68 g/mol
LogP7.98
Rot. Bonds20

About 2-(12-hexylsulfanyldodecoxy)benzoic acid

2-(12-hexylsulfanyldodecoxy)benzoic acid (PubChem CID 139706112) has the molecular formula C25H42O3S and a molecular weight of 422.68 g/mol. Its IUPAC name is 2-(12-hexylsulfanyldodecoxy)benzoic acid.

Molecular Properties

Compound Name2-(12-hexylsulfanyldodecoxy)benzoic acid
PubChem CID139706112
Molecular FormulaC25H42O3S
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name2-(12-hexylsulfanyldodecoxy)benzoic acid
SMILESCCCCCCSCCCCCCCCCCCCOc1ccccc1C(=O)O
InChIInChI=1S/C25H42O3S/c1-2-3-4-16-21-29-22-17-12-10-8-6-5-7-9-11-15-20-28-24-19-14-13-18-23(24)25(26)27/h13-14,18-19H,2-12,15-17,20-22H2,1H3,(H,26,27)
InChIKeySVGHXJYWDVSKFK-UHFFFAOYSA-N
XLogP7.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-(3-pentoxypropoxy)benzoic acid
CID 63074508
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144
2-(2-heptoxyphenyl)benzoic acid
CID 70433575
2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid
CID 66217274
2-(3-hydroxyhexadecoxy)benzoic acid
CID 139706137
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879

Frequently Asked Questions

What is the IUPAC name of 2-(12-hexylsulfanyldodecoxy)benzoic acid?
The IUPAC name of 2-(12-hexylsulfanyldodecoxy)benzoic acid (CID 139706112) is 2-(12-hexylsulfanyldodecoxy)benzoic acid.
What is the SMILES notation for 2-(12-hexylsulfanyldodecoxy)benzoic acid?
The canonical SMILES for 2-(12-hexylsulfanyldodecoxy)benzoic acid is CCCCCCSCCCCCCCCCCCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-(12-hexylsulfanyldodecoxy)benzoic acid?
The InChIKey is SVGHXJYWDVSKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3S/c1-2-3-4-16-21-29-22-17-12-10-8-6-5-7-9-11-15-20-28-24-19-14-13-18-23(24)25(26)27/h13-14,18-19H,2-12,15-17,20-22H2,1H3,(H,26,27).
What are the key properties of 2-(12-hexylsulfanyldodecoxy)benzoic acid?
2-(12-hexylsulfanyldodecoxy)benzoic acid has a molecular weight of 422.68 g/mol, XLogP of 7.98, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-hexylsulfanyldodecoxy)benzoic acid is sourced from PubChem (CID 139706112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).