tetradecyl 2-tetradecylnaphthalene-1-sulfonate

C38H64O3S — CID 87073047

IUPACtetradecyl 2-tetradecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCOS(=O)(=O)c1c(CCCCCCCCCCCCCC)ccc2ccccc12
InChIInChI=1S/C38H64O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-36-33-32-35-29-26-27-31-37(35)38(36)42(39,40)41-34-28-24-22-20-18-16-14-12-10-8-6-4-2/h26-27,29,31-33H,3-25,28,30,34H2,1-2H3
InChIKeyOWPULYBUBDEXSR-UHFFFAOYSA-N
MW600.99 g/mol
LogP12.49
Rot. Bonds28

About tetradecyl 2-tetradecylnaphthalene-1-sulfonate

tetradecyl 2-tetradecylnaphthalene-1-sulfonate (PubChem CID 87073047) has the molecular formula C38H64O3S and a molecular weight of 600.99 g/mol. Its IUPAC name is tetradecyl 2-tetradecylnaphthalene-1-sulfonate.

Molecular Properties

Compound Nametetradecyl 2-tetradecylnaphthalene-1-sulfonate
PubChem CID87073047
Molecular FormulaC38H64O3S
Molecular Weight600.99 g/mol
Exact Mass600.46
IUPAC Nametetradecyl 2-tetradecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCOS(=O)(=O)c1c(CCCCCCCCCCCCCC)ccc2ccccc12
InChIInChI=1S/C38H64O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-36-33-32-35-29-26-27-31-37(35)38(36)42(39,40)41-34-28-24-22-20-18-16-14-12-10-8-6-4-2/h26-27,29,31-33H,3-25,28,30,34H2,1-2H3
InChIKeyOWPULYBUBDEXSR-UHFFFAOYSA-N
XLogP12.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.99
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;nonyl 2-nonylnaphthalene-1-sulfonate
CID 173354968
dioctyl naphthalene-1,2-disulfonate
CID 154410963
CID 87495207
CID 87495207
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
CID 173426649
tetracosyl naphthalene-1-sulfonate
CID 158617627
CID 160937661
CID 160937661
copper bis(2-butylnaphthalene-1-sulfonate)
CID 22368607
2-aminoethanol;2-undecylnaphthalene-1-sulfonic acid
CID 173456660
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835

Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-tetradecylnaphthalene-1-sulfonate?
The IUPAC name of tetradecyl 2-tetradecylnaphthalene-1-sulfonate (CID 87073047) is tetradecyl 2-tetradecylnaphthalene-1-sulfonate.
What is the SMILES notation for tetradecyl 2-tetradecylnaphthalene-1-sulfonate?
The canonical SMILES for tetradecyl 2-tetradecylnaphthalene-1-sulfonate is CCCCCCCCCCCCCCOS(=O)(=O)c1c(CCCCCCCCCCCCCC)ccc2ccccc12.
What is the InChIKey of tetradecyl 2-tetradecylnaphthalene-1-sulfonate?
The InChIKey is OWPULYBUBDEXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-36-33-32-35-29-26-27-31-37(35)38(36)42(39,40)41-34-28-24-22-20-18-16-14-12-10-8-6-4-2/h26-27,29,31-33H,3-25,28,30,34H2,1-2H3.
What are the key properties of tetradecyl 2-tetradecylnaphthalene-1-sulfonate?
tetradecyl 2-tetradecylnaphthalene-1-sulfonate has a molecular weight of 600.99 g/mol, XLogP of 12.49, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-tetradecylnaphthalene-1-sulfonate is sourced from PubChem (CID 87073047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).