8-isocyanatopyrene-1,3,6-trisulfonic acid

C17H9NO10S3 — CID 101052861

IUPAC8-isocyanatopyrene-1,3,6-trisulfonic acid
SMILESO=C=Nc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C17H9NO10S3/c19-7-18-12-5-13(29(20,21)22)9-3-4-11-15(31(26,27)28)6-14(30(23,24)25)10-2-1-8(12)16(9)17(10)11/h1-6H,(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyFVFFBOXNRVBBEP-UHFFFAOYSA-N
MW483.46 g/mol
LogP2.29
Rot. Bonds4

About 8-isocyanatopyrene-1,3,6-trisulfonic acid

8-isocyanatopyrene-1,3,6-trisulfonic acid (PubChem CID 101052861) has the molecular formula C17H9NO10S3 and a molecular weight of 483.46 g/mol. Its IUPAC name is 8-isocyanatopyrene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-isocyanatopyrene-1,3,6-trisulfonic acid
PubChem CID101052861
Molecular FormulaC17H9NO10S3
Molecular Weight483.46 g/mol
Exact Mass482.94
IUPAC Name8-isocyanatopyrene-1,3,6-trisulfonic acid
SMILESO=C=Nc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C17H9NO10S3/c19-7-18-12-5-13(29(20,21)22)9-3-4-11-15(31(26,27)28)6-14(30(23,24)25)10-2-1-8(12)16(9)17(10)11/h1-6H,(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyFVFFBOXNRVBBEP-UHFFFAOYSA-N
XLogP2.29
TPSA192.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 86743193
CID 86743193
CID 87275188
CID 87275188
perylene-3,4,9,10-tetrasulfonic acid
CID 101082081
2-hydroxy-4-isocyanatobenzenesulfonic acid
CID 169354212
4-hydroxy-3-isocyanatobenzenesulfonic acid
CID 169355860
2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid
CID 23452213
CID 131866208
CID 131866208
8-hydroxypyrene-1,3,6-trisulfonic acid
CID 90908062
3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid
CID 10172408
disodium;hydride;perylene-3,10-disulfonic acid
CID 173363289
8-propanoyloxypyrene-1,3,6-trisulfonic acid
CID 102160903
2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid
CID 169355762

Frequently Asked Questions

What is the IUPAC name of 8-isocyanatopyrene-1,3,6-trisulfonic acid?
The IUPAC name of 8-isocyanatopyrene-1,3,6-trisulfonic acid (CID 101052861) is 8-isocyanatopyrene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-isocyanatopyrene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-isocyanatopyrene-1,3,6-trisulfonic acid is O=C=Nc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.
What is the InChIKey of 8-isocyanatopyrene-1,3,6-trisulfonic acid?
The InChIKey is FVFFBOXNRVBBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO10S3/c19-7-18-12-5-13(29(20,21)22)9-3-4-11-15(31(26,27)28)6-14(30(23,24)25)10-2-1-8(12)16(9)17(10)11/h1-6H,(H,20,21,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 8-isocyanatopyrene-1,3,6-trisulfonic acid?
8-isocyanatopyrene-1,3,6-trisulfonic acid has a molecular weight of 483.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyanatopyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 101052861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).