4-dodecyl-3-(trifluoromethyl)benzenesulfonate

C19H28F3O3S- — CID 58734778

IUPAC4-dodecyl-3-(trifluoromethyl)benzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C19H29F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(26(23,24)25)15-18(16)19(20,21)22/h13-15H,2-12H2,1H3,(H,23,24,25)/p-1
InChIKeyYXALSIBEHLPZCB-UHFFFAOYSA-M
MW393.49 g/mol
LogP6.07
Rot. Bonds12

About 4-dodecyl-3-(trifluoromethyl)benzenesulfonate

4-dodecyl-3-(trifluoromethyl)benzenesulfonate (PubChem CID 58734778) has the molecular formula C19H28F3O3S- and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-dodecyl-3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name4-dodecyl-3-(trifluoromethyl)benzenesulfonate
PubChem CID58734778
Molecular FormulaC19H28F3O3S-
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Name4-dodecyl-3-(trifluoromethyl)benzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C19H29F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(26(23,24)25)15-18(16)19(20,21)22/h13-15H,2-12H2,1H3,(H,23,24,25)/p-1
InChIKeyYXALSIBEHLPZCB-UHFFFAOYSA-M
XLogP6.07
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 56.07
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_2', '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
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
calcium bis(5,8-dipentylnaphthalene-2-sulfonate)
CID 101325305
potassium 6,7-di(undecyl)naphthalene-2-sulfonate
CID 101324091
potassium 7,8-didodecylnaphthalene-2-sulfonate
CID 101324114
2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid
CID 139931890
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
4-dodecyl-3-methylsulfanylperoxybenzenesulfonate
CID 58734794

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 4-dodecyl-3-(trifluoromethyl)benzenesulfonate (CID 58734778) is 4-dodecyl-3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 4-dodecyl-3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 4-dodecyl-3-(trifluoromethyl)benzenesulfonate is CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 4-dodecyl-3-(trifluoromethyl)benzenesulfonate?
The InChIKey is YXALSIBEHLPZCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H29F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(26(23,24)25)15-18(16)19(20,21)22/h13-15H,2-12H2,1H3,(H,23,24,25)/p-1.
What are the key properties of 4-dodecyl-3-(trifluoromethyl)benzenesulfonate?
4-dodecyl-3-(trifluoromethyl)benzenesulfonate has a molecular weight of 393.49 g/mol, XLogP of 6.07, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 58734778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).