1-methoxy-1-phenylpentadecane-4,6-disulfonic acid

C22H38O7S2 — CID 87532940

IUPAC1-methoxy-1-phenylpentadecane-4,6-disulfonic acid
SMILESCCCCCCCCCC(CC(CCC(OC)c1ccccc1)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C22H38O7S2/c1-3-4-5-6-7-8-12-15-20(30(23,24)25)18-21(31(26,27)28)16-17-22(29-2)19-13-10-9-11-14-19/h9-11,13-14,20-22H,3-8,12,15-18H2,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKeyBZACZZHUZYPQTE-UHFFFAOYSA-N
MW478.67 g/mol
LogP5.20
Rot. Bonds17

About 1-methoxy-1-phenylpentadecane-4,6-disulfonic acid

1-methoxy-1-phenylpentadecane-4,6-disulfonic acid (PubChem CID 87532940) has the molecular formula C22H38O7S2 and a molecular weight of 478.67 g/mol. Its IUPAC name is 1-methoxy-1-phenylpentadecane-4,6-disulfonic acid.

Molecular Properties

Compound Name1-methoxy-1-phenylpentadecane-4,6-disulfonic acid
PubChem CID87532940
Molecular FormulaC22H38O7S2
Molecular Weight478.67 g/mol
Exact Mass478.21
IUPAC Name1-methoxy-1-phenylpentadecane-4,6-disulfonic acid
SMILESCCCCCCCCCC(CC(CCC(OC)c1ccccc1)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C22H38O7S2/c1-3-4-5-6-7-8-12-15-20(30(23,24)25)18-21(31(26,27)28)16-17-22(29-2)19-13-10-9-11-14-19/h9-11,13-14,20-22H,3-8,12,15-18H2,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKeyBZACZZHUZYPQTE-UHFFFAOYSA-N
XLogP5.20
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

CID 87974912
CID 87974912
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CID 174686585
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CID 175415236
sulfuric acid;tridecan-2-ylbenzene
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docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
1-phenylicosane-1-thiol;sulfuric acid
CID 88826200
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CID 87491021

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-phenylpentadecane-4,6-disulfonic acid?
The IUPAC name of 1-methoxy-1-phenylpentadecane-4,6-disulfonic acid (CID 87532940) is 1-methoxy-1-phenylpentadecane-4,6-disulfonic acid.
What is the SMILES notation for 1-methoxy-1-phenylpentadecane-4,6-disulfonic acid?
The canonical SMILES for 1-methoxy-1-phenylpentadecane-4,6-disulfonic acid is CCCCCCCCCC(CC(CCC(OC)c1ccccc1)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-methoxy-1-phenylpentadecane-4,6-disulfonic acid?
The InChIKey is BZACZZHUZYPQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7S2/c1-3-4-5-6-7-8-12-15-20(30(23,24)25)18-21(31(26,27)28)16-17-22(29-2)19-13-10-9-11-14-19/h9-11,13-14,20-22H,3-8,12,15-18H2,1-2H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 1-methoxy-1-phenylpentadecane-4,6-disulfonic acid?
1-methoxy-1-phenylpentadecane-4,6-disulfonic acid has a molecular weight of 478.67 g/mol, XLogP of 5.20, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-phenylpentadecane-4,6-disulfonic acid is sourced from PubChem (CID 87532940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).