2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid

C19H32O7S2 — CID 21032997

IUPAC2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCCCCCCCCCCCCOc1cc(SOOO)c(C)cc1S(=O)(=O)O
InChIInChI=1S/C19H32O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-24-17-15-18(27-26-25-20)16(2)14-19(17)28(21,22)23/h14-15,20H,3-13H2,1-2H3,(H,21,22,23)
InChIKeyNADGQGXGCBCHED-UHFFFAOYSA-N
MW436.59 g/mol
LogP5.97
Rot. Bonds16

About 2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid

2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 21032997) has the molecular formula C19H32O7S2 and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID21032997
Molecular FormulaC19H32O7S2
Molecular Weight436.59 g/mol
Exact Mass436.16
IUPAC Name2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCCCCCCCCCCCCOc1cc(SOOO)c(C)cc1S(=O)(=O)O
InChIInChI=1S/C19H32O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-24-17-15-18(27-26-25-20)16(2)14-19(17)28(21,22)23/h14-15,20H,3-13H2,1-2H3,(H,21,22,23)
InChIKeyNADGQGXGCBCHED-UHFFFAOYSA-N
XLogP5.97
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
2-octadecoxybenzenesulfonic acid
CID 154123523
2-methyl-4-octadecoxybenzenesulfonic acid
CID 87684045
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084
trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid
CID 173013325
4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
CID 43247011
2,5-dimethyl-4-octoxybenzenesulfonyl chloride
CID 43134384
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
2,4-dibutoxybenzenesulfonic acid
CID 23120668
4-heptoxy-3,5-dimethylbenzenesulfonic acid
CID 87685895
4-heptadecoxy-3,5-dimethylbenzenesulfonic acid
CID 87685149
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid (CID 21032997) is 2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid is CCCCCCCCCCCCOc1cc(SOOO)c(C)cc1S(=O)(=O)O.
What is the InChIKey of 2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is NADGQGXGCBCHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-24-17-15-18(27-26-25-20)16(2)14-19(17)28(21,22)23/h14-15,20H,3-13H2,1-2H3,(H,21,22,23).
What are the key properties of 2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid?
2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 436.59 g/mol, XLogP of 5.97, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 21032997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).