2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid

C18H29NO5S2 — CID 142633119

IUPAC2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid
SMILESCCCCCCCCS(=O)(=O)NCCSc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C18H29NO5S2/c1-2-3-4-5-6-7-14-26(22,23)19-12-13-25-17-10-8-16(9-11-17)24-15-18(20)21/h8-11,19H,2-7,12-15H2,1H3,(H,20,21)
InChIKeyHSIDUPHMESNISJ-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.52
Rot. Bonds15

About 2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid

2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid (PubChem CID 142633119) has the molecular formula C18H29NO5S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid
PubChem CID142633119
Molecular FormulaC18H29NO5S2
Molecular Weight403.57 g/mol
Exact Mass403.15
IUPAC Name2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid
SMILESCCCCCCCCS(=O)(=O)NCCSc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C18H29NO5S2/c1-2-3-4-5-6-7-14-26(22,23)19-12-13-25-17-10-8-16(9-11-17)24-15-18(20)21/h8-11,19H,2-7,12-15H2,1H3,(H,20,21)
InChIKeyHSIDUPHMESNISJ-UHFFFAOYSA-N
XLogP3.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.52
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-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid
CID 11757326
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10249487
2-(tetracosylsulfonylamino)acetic acid
CID 101284702
2-(4-octylphenoxy)acetic acid
CID 27145
11-(octylsulfonylamino)undecanoic acid
CID 4605614
2-[4-(3-methoxypropylsulfonylamino)phenoxy]acetic acid
CID 63772703
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
2-(4-nonanoylphenoxy)acetic acid
CID 139757126
2-(4-decanoylphenoxy)acetic acid
CID 606645
N-(3-phenoxypropyl)propane-1-sulfonamide
CID 61383933
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid (CID 142633119) is 2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid is CCCCCCCCS(=O)(=O)NCCSc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is HSIDUPHMESNISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5S2/c1-2-3-4-5-6-7-14-26(22,23)19-12-13-25-17-10-8-16(9-11-17)24-15-18(20)21/h8-11,19H,2-7,12-15H2,1H3,(H,20,21).
What are the key properties of 2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid?
2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 403.57 g/mol, XLogP of 3.52, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 142633119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).