2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride

C31H37ClO5S — CID 4111218

IUPAC2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)Cl
InChIInChI=1S/C31H37ClO5S/c1-2-3-4-5-6-7-8-12-15-30(31(32)33)37-27-18-22-29(23-19-27)38(34,35)28-20-16-26(17-21-28)36-24-25-13-10-9-11-14-25/h9-11,13-14,16-23,30H,2-8,12,15,24H2,1H3
InChIKeyUNFLHJPIISBRTL-UHFFFAOYSA-N
MW557.15 g/mol
LogP8.14
Rot. Bonds17

About 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride

2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride (PubChem CID 4111218) has the molecular formula C31H37ClO5S and a molecular weight of 557.15 g/mol. Its IUPAC name is 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride.

Molecular Properties

Compound Name2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride
PubChem CID4111218
Molecular FormulaC31H37ClO5S
Molecular Weight557.15 g/mol
Exact Mass556.21
IUPAC Name2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)Cl
InChIInChI=1S/C31H37ClO5S/c1-2-3-4-5-6-7-8-12-15-30(31(32)33)37-27-18-22-29(23-19-27)38(34,35)28-20-16-26(17-21-28)36-24-25-13-10-9-11-14-25/h9-11,13-14,16-23,30H,2-8,12,15,24H2,1H3
InChIKeyUNFLHJPIISBRTL-UHFFFAOYSA-N
XLogP8.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.15
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid
CID 19070378
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
8-methyl-2-phenoxynonanoyl chloride
CID 154350649
potassium 2-phenoxyundecanoate
CID 70350230
sodium 2-phenoxyoctadecanoate
CID 141463853
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
phenoxymethylbenzene;tetradecane
CID 175006528
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 139826974
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one
CID 22360149

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride?
The IUPAC name of 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride (CID 4111218) is 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride.
What is the SMILES notation for 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride?
The canonical SMILES for 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride is CCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)Cl.
What is the InChIKey of 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride?
The InChIKey is UNFLHJPIISBRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClO5S/c1-2-3-4-5-6-7-8-12-15-30(31(32)33)37-27-18-22-29(23-19-27)38(34,35)28-20-16-26(17-21-28)36-24-25-13-10-9-11-14-25/h9-11,13-14,16-23,30H,2-8,12,15,24H2,1H3.
What are the key properties of 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride?
2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride has a molecular weight of 557.15 g/mol, XLogP of 8.14, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride is sourced from PubChem (CID 4111218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).