4-dodecan-2-ylbenzenesulfonate;methane

C19H33O3S- — CID 160695225

IUPAC4-dodecan-2-ylbenzenesulfonate;methane
SMILESC.CCCCCCCCCCC(C)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H30O3S.CH4/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);1H4/p-1
InChIKeyRPXHJJWKWCOZDR-UHFFFAOYSA-M
MW341.54 g/mol
LogP5.86
Rot. Bonds11

About 4-dodecan-2-ylbenzenesulfonate;methane

4-dodecan-2-ylbenzenesulfonate;methane (PubChem CID 160695225) has the molecular formula C19H33O3S- and a molecular weight of 341.54 g/mol. Its IUPAC name is 4-dodecan-2-ylbenzenesulfonate;methane.

Molecular Properties

Compound Name4-dodecan-2-ylbenzenesulfonate;methane
PubChem CID160695225
Molecular FormulaC19H33O3S-
Molecular Weight341.54 g/mol
Exact Mass341.22
IUPAC Name4-dodecan-2-ylbenzenesulfonate;methane
SMILESC.CCCCCCCCCCC(C)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H30O3S.CH4/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);1H4/p-1
InChIKeyRPXHJJWKWCOZDR-UHFFFAOYSA-M
XLogP5.86
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.86
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

sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
sodium 4-pentadecan-8-ylbenzenesulfonate
CID 100958990
sodium 4-octadecan-7-ylbenzenesulfonate
CID 101426973
sodium 4-docosan-11-ylbenzenesulfonate
CID 101217064
4-decan-5-ylbenzenesulfonate
CID 140652920
sodium 4-hexadecan-4-ylbenzenesulfonate
CID 164851731
sodium 4-nonadecan-3-ylbenzenesulfonate
CID 164851691
sodium 4-tetradecan-3-ylbenzenesulfonate
CID 138394823
sodium 4-undecan-3-ylbenzenesulfonate
CID 23707964

Frequently Asked Questions

What is the IUPAC name of 4-dodecan-2-ylbenzenesulfonate;methane?
The IUPAC name of 4-dodecan-2-ylbenzenesulfonate;methane (CID 160695225) is 4-dodecan-2-ylbenzenesulfonate;methane.
What is the SMILES notation for 4-dodecan-2-ylbenzenesulfonate;methane?
The canonical SMILES for 4-dodecan-2-ylbenzenesulfonate;methane is C.CCCCCCCCCCC(C)c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-dodecan-2-ylbenzenesulfonate;methane?
The InChIKey is RPXHJJWKWCOZDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O3S.CH4/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);1H4/p-1.
What are the key properties of 4-dodecan-2-ylbenzenesulfonate;methane?
4-dodecan-2-ylbenzenesulfonate;methane has a molecular weight of 341.54 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecan-2-ylbenzenesulfonate;methane is sourced from PubChem (CID 160695225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).