16-methylheptadecane-1-sulfonic acid

C18H38O3S — CID 19380804

IUPAC16-methylheptadecane-1-sulfonic acid
SMILESCC(C)CCCCCCCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C18H38O3S/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(19,20)21/h18H,3-17H2,1-2H3,(H,19,20,21)
InChIKeyDCHSYRZSPIWIMS-UHFFFAOYSA-N
MW334.57 g/mol
LogP5.99
Rot. Bonds16

About 16-methylheptadecane-1-sulfonic acid

16-methylheptadecane-1-sulfonic acid (PubChem CID 19380804) has the molecular formula C18H38O3S and a molecular weight of 334.57 g/mol. Its IUPAC name is 16-methylheptadecane-1-sulfonic acid.

Molecular Properties

Compound Name16-methylheptadecane-1-sulfonic acid
PubChem CID19380804
Molecular FormulaC18H38O3S
Molecular Weight334.57 g/mol
Exact Mass334.25
IUPAC Name16-methylheptadecane-1-sulfonic acid
SMILESCC(C)CCCCCCCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C18H38O3S/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(19,20)21/h18H,3-17H2,1-2H3,(H,19,20,21)
InChIKeyDCHSYRZSPIWIMS-UHFFFAOYSA-N
XLogP5.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 55.99
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

6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid
CID 175529439
octane-1,8-disulfonic acid
CID 18172926
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
12,12-difluorododecane-1-sulfonic acid
CID 134206753
lithium 7-methyloctane-1-sulfonate
CID 122481716
pentane-1,5-disulfonic acid;hydrate
CID 133062445
2-(12-methyltridecanoylamino)ethanesulfonic acid
CID 87792920
2-(10-methylundecanoyloxy)ethanesulfonic acid
CID 160680621
azane;6-methylheptan-1-ol;sulfuric acid
CID 174550383
sodium 9-methyldecane-1-sulfonate
CID 122480845
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecane-1-sulfonic acid?
The IUPAC name of 16-methylheptadecane-1-sulfonic acid (CID 19380804) is 16-methylheptadecane-1-sulfonic acid.
What is the SMILES notation for 16-methylheptadecane-1-sulfonic acid?
The canonical SMILES for 16-methylheptadecane-1-sulfonic acid is CC(C)CCCCCCCCCCCCCCCS(=O)(=O)O.
What is the InChIKey of 16-methylheptadecane-1-sulfonic acid?
The InChIKey is DCHSYRZSPIWIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O3S/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(19,20)21/h18H,3-17H2,1-2H3,(H,19,20,21).
What are the key properties of 16-methylheptadecane-1-sulfonic acid?
16-methylheptadecane-1-sulfonic acid has a molecular weight of 334.57 g/mol, XLogP of 5.99, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecane-1-sulfonic acid is sourced from PubChem (CID 19380804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).