16-dimethylarsanyl-2-sulfohexadecanoic acid

C18H37AsO5S — CID 172841380

IUPAC16-dimethylarsanyl-2-sulfohexadecanoic acid
SMILESC[As](C)CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C18H37AsO5S/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17(18(20)21)25(22,23)24/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23,24)
InChIKeyWVLOYDPWFMPAOS-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.15
Rot. Bonds17

About 16-dimethylarsanyl-2-sulfohexadecanoic acid

16-dimethylarsanyl-2-sulfohexadecanoic acid (PubChem CID 172841380) has the molecular formula C18H37AsO5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 16-dimethylarsanyl-2-sulfohexadecanoic acid.

Molecular Properties

Compound Name16-dimethylarsanyl-2-sulfohexadecanoic acid
PubChem CID172841380
Molecular FormulaC18H37AsO5S
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC Name16-dimethylarsanyl-2-sulfohexadecanoic acid
SMILESC[As](C)CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C18H37AsO5S/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17(18(20)21)25(22,23)24/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23,24)
InChIKeyWVLOYDPWFMPAOS-UHFFFAOYSA-N
XLogP5.15
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-sulfohexanoic acid
CID 71380963
dipotassium;hydride;2-sulfohexanedioic acid
CID 173413962
1-oxo-1-phosphanyloxydodecane-2-sulfonic acid
CID 139630899
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
potassium 2-sulfohexadecanoate
CID 87204101
sodium 2-sulfododecanoate
CID 23687743
calcium bis(2-sulfohexadecanoate)
CID 139656098
disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid
CID 174741661
N-ethylaniline;2-sulfooctadec-9-enoic acid
CID 158041250
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
2-sulfobutanedioic acid;hydrate
CID 87187855

Frequently Asked Questions

What is the IUPAC name of 16-dimethylarsanyl-2-sulfohexadecanoic acid?
The IUPAC name of 16-dimethylarsanyl-2-sulfohexadecanoic acid (CID 172841380) is 16-dimethylarsanyl-2-sulfohexadecanoic acid.
What is the SMILES notation for 16-dimethylarsanyl-2-sulfohexadecanoic acid?
The canonical SMILES for 16-dimethylarsanyl-2-sulfohexadecanoic acid is C[As](C)CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 16-dimethylarsanyl-2-sulfohexadecanoic acid?
The InChIKey is WVLOYDPWFMPAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37AsO5S/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17(18(20)21)25(22,23)24/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23,24).
What are the key properties of 16-dimethylarsanyl-2-sulfohexadecanoic acid?
16-dimethylarsanyl-2-sulfohexadecanoic acid has a molecular weight of 440.48 g/mol, XLogP of 5.15, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-dimethylarsanyl-2-sulfohexadecanoic acid is sourced from PubChem (CID 172841380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).