4-(5-methyldodecan-3-yl)benzenesulfonic acid

C19H32O3S — CID 18342260

IUPAC4-(5-methyldodecan-3-yl)benzenesulfonic acid
SMILESCCCCCCCC(C)CC(CC)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H32O3S/c1-4-6-7-8-9-10-16(3)15-17(5-2)18-11-13-19(14-12-18)23(20,21)22/h11-14,16-17H,4-10,15H2,1-3H3,(H,20,21,22)
InChIKeyHRSIDYJPDNCIIE-UHFFFAOYSA-N
MW340.53 g/mol
LogP5.81
Rot. Bonds11

About 4-(5-methyldodecan-3-yl)benzenesulfonic acid

4-(5-methyldodecan-3-yl)benzenesulfonic acid (PubChem CID 18342260) has the molecular formula C19H32O3S and a molecular weight of 340.53 g/mol. Its IUPAC name is 4-(5-methyldodecan-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(5-methyldodecan-3-yl)benzenesulfonic acid
PubChem CID18342260
Molecular FormulaC19H32O3S
Molecular Weight340.53 g/mol
Exact Mass340.21
IUPAC Name4-(5-methyldodecan-3-yl)benzenesulfonic acid
SMILESCCCCCCCC(C)CC(CC)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H32O3S/c1-4-6-7-8-9-10-16(3)15-17(5-2)18-11-13-19(14-12-18)23(20,21)22/h11-14,16-17H,4-10,15H2,1-3H3,(H,20,21,22)
InChIKeyHRSIDYJPDNCIIE-UHFFFAOYSA-N
XLogP5.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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
4-(2-methyltridecyl)benzenesulfonic acid
CID 101088277
5-(4-sulfophenyl)dodecanoic acid
CID 139597216
9-(4-sulfophenyl)octadecanoic acid
CID 141320101
4-(4-sulfophenyl)nonanoic acid
CID 102210354
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
sodium 4-tetradecan-3-ylbenzenesulfonate
CID 138394823
sodium 4-nonadecan-3-ylbenzenesulfonate
CID 164851691
sodium 4-undecan-3-ylbenzenesulfonate
CID 23707964
sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid
CID 173054199

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyldodecan-3-yl)benzenesulfonic acid?
The IUPAC name of 4-(5-methyldodecan-3-yl)benzenesulfonic acid (CID 18342260) is 4-(5-methyldodecan-3-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(5-methyldodecan-3-yl)benzenesulfonic acid?
The canonical SMILES for 4-(5-methyldodecan-3-yl)benzenesulfonic acid is CCCCCCCC(C)CC(CC)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(5-methyldodecan-3-yl)benzenesulfonic acid?
The InChIKey is HRSIDYJPDNCIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S/c1-4-6-7-8-9-10-16(3)15-17(5-2)18-11-13-19(14-12-18)23(20,21)22/h11-14,16-17H,4-10,15H2,1-3H3,(H,20,21,22).
What are the key properties of 4-(5-methyldodecan-3-yl)benzenesulfonic acid?
4-(5-methyldodecan-3-yl)benzenesulfonic acid has a molecular weight of 340.53 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyldodecan-3-yl)benzenesulfonic acid is sourced from PubChem (CID 18342260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).