4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid

C19H20O3S — CID 22164634

IUPAC4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid
SMILESCC1Cc2c1c(S(=O)(=O)O)c1cc3c(c4c1c2C(C)C4)C(C)C3
InChIInChI=1S/C19H20O3S/c1-8-4-11-7-14-18-12(15(8)11)5-9(2)16(18)13-6-10(3)17(13)19(14)23(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyAUSAQBIWBLKQEF-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.07
Rot. Bonds1

About 4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid

4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid (PubChem CID 22164634) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid.

Molecular Properties

Compound Name4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid
PubChem CID22164634
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid
SMILESCC1Cc2c1c(S(=O)(=O)O)c1cc3c(c4c1c2C(C)C4)C(C)C3
InChIInChI=1S/C19H20O3S/c1-8-4-11-7-14-18-12(15(8)11)5-9(2)16(18)13-6-10(3)17(13)19(14)23(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyAUSAQBIWBLKQEF-UHFFFAOYSA-N
XLogP4.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid?
The IUPAC name of 4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid (CID 22164634) is 4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid.
What is the SMILES notation for 4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid?
The canonical SMILES for 4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid is CC1Cc2c1c(S(=O)(=O)O)c1cc3c(c4c1c2C(C)C4)C(C)C3.
What is the InChIKey of 4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid?
The InChIKey is AUSAQBIWBLKQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-8-4-11-7-14-18-12(15(8)11)5-9(2)16(18)13-6-10(3)17(13)19(14)23(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22).
What are the key properties of 4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid?
4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid has a molecular weight of 328.43 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,12-trimethylpentacyclo[8.5.1.03,6.07,16.011,14]hexadeca-1(16),2,6,10,14-pentaene-2-sulfonic acid is sourced from PubChem (CID 22164634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).