3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid

C16H11NO3S3 — CID 10172408

IUPAC3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid
SMILESNc1cc(S(=O)(=O)O)c2ccc3c(S)cc(S)c4ccc1c2c43
InChIInChI=1S/C16H11NO3S3/c17-11-5-14(23(18,19)20)10-4-3-9-13(22)6-12(21)8-2-1-7(11)15(10)16(8)9/h1-6,21-22H,17H2,(H,18,19,20)
InChIKeyWVRKGNPHLGSSJC-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.99
Rot. Bonds1

About 3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid

3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid (PubChem CID 10172408) has the molecular formula C16H11NO3S3 and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid
PubChem CID10172408
Molecular FormulaC16H11NO3S3
Molecular Weight361.47 g/mol
Exact Mass360.99
IUPAC Name3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid
SMILESNc1cc(S(=O)(=O)O)c2ccc3c(S)cc(S)c4ccc1c2c43
InChIInChI=1S/C16H11NO3S3/c17-11-5-14(23(18,19)20)10-4-3-9-13(22)6-12(21)8-2-1-7(11)15(10)16(8)9/h1-6,21-22H,17H2,(H,18,19,20)
InChIKeyWVRKGNPHLGSSJC-UHFFFAOYSA-N
XLogP3.99
TPSA80.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

perylene-3,4,9,10-tetrasulfonic acid
CID 101082081
CID 87275188
CID 87275188
CID 86743193
CID 86743193
3,4-diaminonaphthalene-1,7-disulfonic acid
CID 174341204
4-amino-2-sulfanylbenzenesulfonic acid
CID 23287472
sodium;3-amino-4-hydroxynaphthalene-1-sulfonic acid;hydride
CID 173284943
8-isocyanatopyrene-1,3,6-trisulfonic acid
CID 101052861
4-amino-3-hydroxynaphthalene-1,5-disulfonic acid
CID 19768160
CID 159749157
CID 159749157
8-hydroxypyrene-1,3,6-trisulfonic acid
CID 90908062
3,4-diamino-5-hydroxynaphthalene-1,7-disulfonic acid
CID 143119563
sodium 4-aminonaphthalene-1,5-disulfonic acid
CID 126465863

Frequently Asked Questions

What is the IUPAC name of 3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid?
The IUPAC name of 3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid (CID 10172408) is 3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid.
What is the SMILES notation for 3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid?
The canonical SMILES for 3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid is Nc1cc(S(=O)(=O)O)c2ccc3c(S)cc(S)c4ccc1c2c43.
What is the InChIKey of 3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid?
The InChIKey is WVRKGNPHLGSSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3S3/c17-11-5-14(23(18,19)20)10-4-3-9-13(22)6-12(21)8-2-1-7(11)15(10)16(8)9/h1-6,21-22H,17H2,(H,18,19,20).
What are the key properties of 3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid?
3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid has a molecular weight of 361.47 g/mol, XLogP of 3.99, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid is sourced from PubChem (CID 10172408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).