pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene

C34H26O3S — CID 174280947

IUPACpyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene
SMILESO=S(=O)(O)c1ccc2ccc3cccc4ccc1c2c34.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C16H10O3S/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1,3,5,7,9-12H,2,4,6,8H2;1-9H,(H,17,18,19)
InChIKeyOMSOSRMMFYNXNE-UHFFFAOYSA-N
MW514.65 g/mol
LogP8.70
Rot. Bonds1

About pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene

pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene (PubChem CID 174280947) has the molecular formula C34H26O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Namepyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene
PubChem CID174280947
Molecular FormulaC34H26O3S
Molecular Weight514.65 g/mol
Exact Mass514.16
IUPAC Namepyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene
SMILESO=S(=O)(O)c1ccc2ccc3cccc4ccc1c2c34.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C16H10O3S/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1,3,5,7,9-12H,2,4,6,8H2;1-9H,(H,17,18,19)
InChIKeyOMSOSRMMFYNXNE-UHFFFAOYSA-N
XLogP8.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 174884926
CID 174884926
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palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
ethene;pyrene-1-sulfonic acid
CID 157123261
phthalic acid;1,2,3,4-tetrahydrochrysene
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phenol;1,2,3,4-tetrahydrochrysene
CID 174851188
1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene
CID 174551823
pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene
CID 90921064
CID 172685149
CID 172685149
piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide
CID 174879452

Frequently Asked Questions

What is the IUPAC name of pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene?
The IUPAC name of pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene (CID 174280947) is pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene is O=S(=O)(O)c1ccc2ccc3cccc4ccc1c2c34.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene?
The InChIKey is OMSOSRMMFYNXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C16H10O3S/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1,3,5,7,9-12H,2,4,6,8H2;1-9H,(H,17,18,19).
What are the key properties of pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene?
pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene has a molecular weight of 514.65 g/mol, XLogP of 8.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174280947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).