3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid

C16H26O3S2 — CID 174146704

IUPAC3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid
SMILESC=CC1CCC2C(C1)C1CC(SCCCS(=O)(=O)O)C2C1
InChIInChI=1S/C16H26O3S2/c1-2-11-4-5-13-14(8-11)12-9-15(13)16(10-12)20-6-3-7-21(17,18)19/h2,11-16H,1,3-10H2,(H,17,18,19)
InChIKeyYCZYLJROSLAQLE-UHFFFAOYSA-N
MW330.52 g/mol
LogP3.62
Rot. Bonds6

About 3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid

3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid (PubChem CID 174146704) has the molecular formula C16H26O3S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is 3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid
PubChem CID174146704
Molecular FormulaC16H26O3S2
Molecular Weight330.52 g/mol
Exact Mass330.13
IUPAC Name3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid
SMILESC=CC1CCC2C(C1)C1CC(SCCCS(=O)(=O)O)C2C1
InChIInChI=1S/C16H26O3S2/c1-2-11-4-5-13-14(8-11)12-9-15(13)16(10-12)20-6-3-7-21(17,18)19/h2,11-16H,1,3-10H2,(H,17,18,19)
InChIKeyYCZYLJROSLAQLE-UHFFFAOYSA-N
XLogP3.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 170373483
cyclopentylcyclopentane;propane-1,3-disulfonic acid
CID 174762180
butane-1,4-disulfonic acid;ethene
CID 173210763
10-butylsulfanyl-4-(4-methylpentan-2-yl)tricyclo[6.2.1.02,7]undecane
CID 154691914
3-(ethenylamino)propane-1-sulfonic acid
CID 154323787
4-formamidobutane-1-sulfonic acid
CID 87328027
2-(but-3-enylamino)ethanesulfonic acid
CID 87607348
3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
CID 129082398
4-undec-10-enoxybutane-1-sulfonic acid
CID 151809612
3-sulfosulfanylprop-1-ene
CID 10582995
2-[(1R,3R)-3-ethenyl-6-bicyclo[3.2.0]heptanyl]acetic acid;methanamine
CID 145337566
CID 88853027
CID 88853027

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid?
The IUPAC name of 3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid (CID 174146704) is 3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid is C=CC1CCC2C(C1)C1CC(SCCCS(=O)(=O)O)C2C1.
What is the InChIKey of 3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid?
The InChIKey is YCZYLJROSLAQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S2/c1-2-11-4-5-13-14(8-11)12-9-15(13)16(10-12)20-6-3-7-21(17,18)19/h2,11-16H,1,3-10H2,(H,17,18,19).
What are the key properties of 3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid?
3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid has a molecular weight of 330.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethenyl-9-tricyclo[6.2.1.02,7]undecanyl)sulfanyl]propane-1-sulfonic acid is sourced from PubChem (CID 174146704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).