sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene

C13H19NaO3S2 — CID 172782654

IUPACsodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene
SMILESCCCCCCc1ccc(CSS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H20O3S2.Na/c1-2-3-4-5-6-12-7-9-13(10-8-12)11-17-18(14,15)16;/h7-10H,2-6,11H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyOLULZLARFKGVQC-UHFFFAOYSA-M
MW310.42 g/mol
LogP0.51
Rot. Bonds8

About sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene

sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene (PubChem CID 172782654) has the molecular formula C13H19NaO3S2 and a molecular weight of 310.42 g/mol. Its IUPAC name is sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene.

Molecular Properties

Compound Namesodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene
PubChem CID172782654
Molecular FormulaC13H19NaO3S2
Molecular Weight310.42 g/mol
Exact Mass310.07
IUPAC Namesodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene
SMILESCCCCCCc1ccc(CSS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H20O3S2.Na/c1-2-3-4-5-6-12-7-9-13(10-8-12)11-17-18(14,15)16;/h7-10H,2-6,11H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyOLULZLARFKGVQC-UHFFFAOYSA-M
XLogP0.51
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene
CID 172754889
1-dodecyl-4-(sulfosulfanylmethyl)benzene
CID 159048152
1-hexadecyl-4-(sulfosulfanylmethyl)benzene
CID 172754890
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
azanium 4-tridecylbenzenesulfonate
CID 22833410
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
disodium;undecylbenzene;sulfate
CID 159605897
barium(2+);bis(4-tritetracontylbenzenesulfonate)
CID 101306620
zinc bis(4-undecylbenzenesulfonate)
CID 101317785

Frequently Asked Questions

What is the IUPAC name of sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene?
The IUPAC name of sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene (CID 172782654) is sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene.
What is the SMILES notation for sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene?
The canonical SMILES for sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene is CCCCCCc1ccc(CSS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene?
The InChIKey is OLULZLARFKGVQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20O3S2.Na/c1-2-3-4-5-6-12-7-9-13(10-8-12)11-17-18(14,15)16;/h7-10H,2-6,11H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene?
sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene has a molecular weight of 310.42 g/mol, XLogP of 0.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene is sourced from PubChem (CID 172782654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).