4-dodecyl-3-methylsulfanylperoxybenzenesulfonate

C19H31O5S2- — CID 58734794

IUPAC4-dodecyl-3-methylsulfanylperoxybenzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1OOSC
InChIInChI=1S/C19H32O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(26(20,21)22)16-19(17)23-24-25-2/h14-16H,3-13H2,1-2H3,(H,20,21,22)/p-1
InChIKeyAPQVQJSZVUUTTH-UHFFFAOYSA-M
MW403.59 g/mol
LogP5.64
Rot. Bonds15

About 4-dodecyl-3-methylsulfanylperoxybenzenesulfonate

4-dodecyl-3-methylsulfanylperoxybenzenesulfonate (PubChem CID 58734794) has the molecular formula C19H31O5S2- and a molecular weight of 403.59 g/mol. Its IUPAC name is 4-dodecyl-3-methylsulfanylperoxybenzenesulfonate.

Molecular Properties

Compound Name4-dodecyl-3-methylsulfanylperoxybenzenesulfonate
PubChem CID58734794
Molecular FormulaC19H31O5S2-
Molecular Weight403.59 g/mol
Exact Mass403.16
IUPAC Name4-dodecyl-3-methylsulfanylperoxybenzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1OOSC
InChIInChI=1S/C19H32O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(26(20,21)22)16-19(17)23-24-25-2/h14-16H,3-13H2,1-2H3,(H,20,21,22)/p-1
InChIKeyAPQVQJSZVUUTTH-UHFFFAOYSA-M
XLogP5.64
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 101310112
CID 101310112
barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)
CID 101319624
potassium 5,8-dihexylnaphthalene-2-sulfonate
CID 101323985
calcium bis(5,8-dipentylnaphthalene-2-sulfonate)
CID 101325305
4-dodecyl-3-(trifluoromethyl)benzenesulfonate
CID 58734778
potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate
CID 101324151
sodium 5,6-dioctylnaphthalene-2-sulfonate
CID 101325072
calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)
CID 101325489
sodium 5,6-dihexylnaphthalene-2-sulfonate
CID 101325030
potassium 6,7-di(undecyl)naphthalene-2-sulfonate
CID 101324091
potassium 7,8-didodecylnaphthalene-2-sulfonate
CID 101324114
barium(2+);bis(6,8-dioctylnaphthalene-2-sulfonate)
CID 101319504

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-3-methylsulfanylperoxybenzenesulfonate?
The IUPAC name of 4-dodecyl-3-methylsulfanylperoxybenzenesulfonate (CID 58734794) is 4-dodecyl-3-methylsulfanylperoxybenzenesulfonate.
What is the SMILES notation for 4-dodecyl-3-methylsulfanylperoxybenzenesulfonate?
The canonical SMILES for 4-dodecyl-3-methylsulfanylperoxybenzenesulfonate is CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1OOSC.
What is the InChIKey of 4-dodecyl-3-methylsulfanylperoxybenzenesulfonate?
The InChIKey is APQVQJSZVUUTTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(26(20,21)22)16-19(17)23-24-25-2/h14-16H,3-13H2,1-2H3,(H,20,21,22)/p-1.
What are the key properties of 4-dodecyl-3-methylsulfanylperoxybenzenesulfonate?
4-dodecyl-3-methylsulfanylperoxybenzenesulfonate has a molecular weight of 403.59 g/mol, XLogP of 5.64, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-3-methylsulfanylperoxybenzenesulfonate is sourced from PubChem (CID 58734794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).