9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid

C32H50O5S — CID 139975240

IUPAC9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid
SMILESCCCCCCCCCCCOc1cccc(OCCCCCCCCCS(=O)(=O)O)c1-c1ccccc1
InChIInChI=1S/C32H50O5S/c1-2-3-4-5-6-7-9-12-18-26-36-30-24-21-25-31(32(30)29-22-16-15-17-23-29)37-27-19-13-10-8-11-14-20-28-38(33,34)35/h15-17,21-25H,2-14,18-20,26-28H2,1H3,(H,33,34,35)
InChIKeyPYWYNRLCOFKANT-UHFFFAOYSA-N
MW546.81 g/mol
LogP9.26
Rot. Bonds23

About 9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid

9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid (PubChem CID 139975240) has the molecular formula C32H50O5S and a molecular weight of 546.81 g/mol. Its IUPAC name is 9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid.

Molecular Properties

Compound Name9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid
PubChem CID139975240
Molecular FormulaC32H50O5S
Molecular Weight546.81 g/mol
Exact Mass546.34
IUPAC Name9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid
SMILESCCCCCCCCCCCOc1cccc(OCCCCCCCCCS(=O)(=O)O)c1-c1ccccc1
InChIInChI=1S/C32H50O5S/c1-2-3-4-5-6-7-9-12-18-26-36-30-24-21-25-31(32(30)29-22-16-15-17-23-29)37-27-19-13-10-8-11-14-20-28-38(33,34)35/h15-17,21-25H,2-14,18-20,26-28H2,1H3,(H,33,34,35)
InChIKeyPYWYNRLCOFKANT-UHFFFAOYSA-N
XLogP9.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.81
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid
CID 139975263
1-ethoxy-3-hexoxy-2-phenylbenzene
CID 141138385
bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane
CID 173114282
2-phenyl-3-tridecoxybenzoic acid
CID 70434237
1-heptoxy-2,3-diphenylbenzene
CID 91223664
5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid
CID 139944186
4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403
(2-dodecoxyphenyl)methanesulfonic acid
CID 87286295
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
3-hexoxy-N,N,2-triphenylaniline
CID 174676393
2-octadecoxybenzenesulfonic acid
CID 154123523
3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
CID 101315499

Frequently Asked Questions

What is the IUPAC name of 9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid?
The IUPAC name of 9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid (CID 139975240) is 9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid.
What is the SMILES notation for 9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid?
The canonical SMILES for 9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid is CCCCCCCCCCCOc1cccc(OCCCCCCCCCS(=O)(=O)O)c1-c1ccccc1.
What is the InChIKey of 9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid?
The InChIKey is PYWYNRLCOFKANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O5S/c1-2-3-4-5-6-7-9-12-18-26-36-30-24-21-25-31(32(30)29-22-16-15-17-23-29)37-27-19-13-10-8-11-14-20-28-38(33,34)35/h15-17,21-25H,2-14,18-20,26-28H2,1H3,(H,33,34,35).
What are the key properties of 9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid?
9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid has a molecular weight of 546.81 g/mol, XLogP of 9.26, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid is sourced from PubChem (CID 139975240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).