3-dodecan-2-yl-4-methylbenzenesulfonate

C19H31O3S- — CID 23594683

IUPAC3-dodecan-2-yl-4-methylbenzenesulfonate
SMILESCCCCCCCCCCC(C)c1cc(S(=O)(=O)[O-])ccc1C
InChIInChI=1S/C19H32O3S/c1-4-5-6-7-8-9-10-11-12-16(2)19-15-18(23(20,21)22)14-13-17(19)3/h13-16H,4-12H2,1-3H3,(H,20,21,22)/p-1
InChIKeyAROYRWXNRSGGNZ-UHFFFAOYSA-M
MW339.52 g/mol
LogP5.53
Rot. Bonds11

About 3-dodecan-2-yl-4-methylbenzenesulfonate

3-dodecan-2-yl-4-methylbenzenesulfonate (PubChem CID 23594683) has the molecular formula C19H31O3S- and a molecular weight of 339.52 g/mol. Its IUPAC name is 3-dodecan-2-yl-4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-dodecan-2-yl-4-methylbenzenesulfonate
PubChem CID23594683
Molecular FormulaC19H31O3S-
Molecular Weight339.52 g/mol
Exact Mass339.20
IUPAC Name3-dodecan-2-yl-4-methylbenzenesulfonate
SMILESCCCCCCCCCCC(C)c1cc(S(=O)(=O)[O-])ccc1C
InChIInChI=1S/C19H32O3S/c1-4-5-6-7-8-9-10-11-12-16(2)19-15-18(23(20,21)22)14-13-17(19)3/h13-16H,4-12H2,1-3H3,(H,20,21,22)/p-1
InChIKeyAROYRWXNRSGGNZ-UHFFFAOYSA-M
XLogP5.53
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.53
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-dodecan-2-ylbenzenesulfonate;methane
CID 160695225
sodium 2-dodecan-2-ylbenzenesulfonate
CID 23700934
1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
CID 86190056
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
N-heptan-2-yl-2-methyl-5-methylsulfonylaniline
CID 43685058
3-(heptan-2-ylamino)-4-methylbenzenesulfonamide
CID 43744136
sodium 4-octadecan-7-ylbenzenesulfonate
CID 101426973
sodium 4-pentadecan-8-ylbenzenesulfonate
CID 100958990

Frequently Asked Questions

What is the IUPAC name of 3-dodecan-2-yl-4-methylbenzenesulfonate?
The IUPAC name of 3-dodecan-2-yl-4-methylbenzenesulfonate (CID 23594683) is 3-dodecan-2-yl-4-methylbenzenesulfonate.
What is the SMILES notation for 3-dodecan-2-yl-4-methylbenzenesulfonate?
The canonical SMILES for 3-dodecan-2-yl-4-methylbenzenesulfonate is CCCCCCCCCCC(C)c1cc(S(=O)(=O)[O-])ccc1C.
What is the InChIKey of 3-dodecan-2-yl-4-methylbenzenesulfonate?
The InChIKey is AROYRWXNRSGGNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O3S/c1-4-5-6-7-8-9-10-11-12-16(2)19-15-18(23(20,21)22)14-13-17(19)3/h13-16H,4-12H2,1-3H3,(H,20,21,22)/p-1.
What are the key properties of 3-dodecan-2-yl-4-methylbenzenesulfonate?
3-dodecan-2-yl-4-methylbenzenesulfonate has a molecular weight of 339.52 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecan-2-yl-4-methylbenzenesulfonate is sourced from PubChem (CID 23594683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).