dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate

C29H45NO4S — CID 59658598

IUPACdimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)ON(C)C)cc2)cc1
InChIInChI=1S/C29H45NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-18-20-27(21-19-26)33-28-22-24-29(25-23-28)35(31,32)34-30(2)3/h18-25H,4-17H2,1-3H3
InChIKeyKEMWHFWVFKEDFO-UHFFFAOYSA-N
MW503.75 g/mol
LogP8.29
Rot. Bonds19

About dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate

dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate (PubChem CID 59658598) has the molecular formula C29H45NO4S and a molecular weight of 503.75 g/mol. Its IUPAC name is dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate.

Molecular Properties

Compound Namedimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate
PubChem CID59658598
Molecular FormulaC29H45NO4S
Molecular Weight503.75 g/mol
Exact Mass503.31
IUPAC Namedimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)ON(C)C)cc2)cc1
InChIInChI=1S/C29H45NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-18-20-27(21-19-26)33-28-22-24-29(25-23-28)35(31,32)34-30(2)3/h18-25H,4-17H2,1-3H3
InChIKeyKEMWHFWVFKEDFO-UHFFFAOYSA-N
XLogP8.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.75
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
butyl 4-hexadecylbenzenesulfonate
CID 57158675
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
1-nonyl-4-(4-nonylphenoxy)benzene;2-silylethylsilane
CID 173283482
4-(4-dodecylphenoxy)phenol
CID 134258509
sodium 3-(4-octylphenoxy)-5-sulfophenolate
CID 101293868
4-nonylbenzenesulfonate
CID 15764481
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
4-icosylbenzenesulfonate
CID 59513322
4-(4-hexylphenoxy)benzaldehyde
CID 142415162
bis[4-(4-hexylphenoxy)phenyl]methanone
CID 139804555
[4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate
CID 158252656

Frequently Asked Questions

What is the IUPAC name of dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate?
The IUPAC name of dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate (CID 59658598) is dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate.
What is the SMILES notation for dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate?
The canonical SMILES for dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate is CCCCCCCCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)ON(C)C)cc2)cc1.
What is the InChIKey of dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate?
The InChIKey is KEMWHFWVFKEDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-18-20-27(21-19-26)33-28-22-24-29(25-23-28)35(31,32)34-30(2)3/h18-25H,4-17H2,1-3H3.
What are the key properties of dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate?
dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate has a molecular weight of 503.75 g/mol, XLogP of 8.29, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate is sourced from PubChem (CID 59658598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).