2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid

C19H28O6S — CID 18433705

IUPAC2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid
SMILESCCCCCCC(C(=O)O)S(=O)(=O)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C19H28O6S/c1-2-3-4-5-8-17(19(20)21)26(22,23)16-12-10-15(11-13-16)25-18-9-6-7-14-24-18/h10-13,17-18H,2-9,14H2,1H3,(H,20,21)
InChIKeyFWDPCTAEIXYOKC-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.79
Rot. Bonds10

About 2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid

2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid (PubChem CID 18433705) has the molecular formula C19H28O6S and a molecular weight of 384.49 g/mol. Its IUPAC name is 2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid.

Molecular Properties

Compound Name2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid
PubChem CID18433705
Molecular FormulaC19H28O6S
Molecular Weight384.49 g/mol
Exact Mass384.16
IUPAC Name2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid
SMILESCCCCCCC(C(=O)O)S(=O)(=O)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C19H28O6S/c1-2-3-4-5-8-17(19(20)21)26(22,23)16-12-10-15(11-13-16)25-18-9-6-7-14-24-18/h10-13,17-18H,2-9,14H2,1H3,(H,20,21)
InChIKeyFWDPCTAEIXYOKC-UHFFFAOYSA-N
XLogP3.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
CID 129382603
4-(oxan-2-yloxy)benzoic acid
CID 11183645
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate
CID 139657287
2-[4-[(E)-4-[4-(oxan-2-yloxy)phenyl]hex-3-en-3-yl]phenoxy]oxane
CID 11339567
2-[3-[(2R)-oxan-2-yl]oxyheptanoyl]dodecanoic acid
CID 54308956
ethyl 2-[4-(oxan-2-yloxy)phenyl]-2-oxoacetate
CID 24722283
2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine
CID 70127286
4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid
CID 22157546
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid?
The IUPAC name of 2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid (CID 18433705) is 2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid.
What is the SMILES notation for 2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid?
The canonical SMILES for 2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid is CCCCCCC(C(=O)O)S(=O)(=O)c1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid?
The InChIKey is FWDPCTAEIXYOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6S/c1-2-3-4-5-8-17(19(20)21)26(22,23)16-12-10-15(11-13-16)25-18-9-6-7-14-24-18/h10-13,17-18H,2-9,14H2,1H3,(H,20,21).
What are the key properties of 2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid?
2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid has a molecular weight of 384.49 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid is sourced from PubChem (CID 18433705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).