1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide

C23H15ClN6O5S-2 — CID 158148081

IUPAC1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide
SMILESO=C1C=Cc2ccccc2C1=O.O=S(=O)(O)c1ccc(Cl)c2c1-c1ccccc1C2.[N-]=[N+]=[N-].[N-]=[N+]=[N-]
InChIInChI=1S/C13H9ClO3S.C10H6O2.2N3/c14-11-5-6-12(18(15,16)17)13-9-4-2-1-3-8(9)7-10(11)13;11-9-6-5-7-3-1-2-4-8(7)10(9)12;2*1-3-2/h1-6H,7H2,(H,15,16,17);1-6H;;/q;;2*-1
InChIKeyFUTLIMQAQSACCI-UHFFFAOYSA-N
MW522.93 g/mol
LogP6.36
Rot. Bonds1

About 1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide

1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide (PubChem CID 158148081) has the molecular formula C23H15ClN6O5S-2 and a molecular weight of 522.93 g/mol. Its IUPAC name is 1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide.

Molecular Properties

Compound Name1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide
PubChem CID158148081
Molecular FormulaC23H15ClN6O5S-2
Molecular Weight522.93 g/mol
Exact Mass522.05
IUPAC Name1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide
SMILESO=C1C=Cc2ccccc2C1=O.O=S(=O)(O)c1ccc(Cl)c2c1-c1ccccc1C2.[N-]=[N+]=[N-].[N-]=[N+]=[N-]
InChIInChI=1S/C13H9ClO3S.C10H6O2.2N3/c14-11-5-6-12(18(15,16)17)13-9-4-2-1-3-8(9)7-10(11)13;11-9-6-5-7-3-1-2-4-8(7)10(9)12;2*1-3-2/h1-6H,7H2,(H,15,16,17);1-6H;;/q;;2*-1
InChIKeyFUTLIMQAQSACCI-UHFFFAOYSA-N
XLogP6.36
TPSA205.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.93
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide?
The IUPAC name of 1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide (CID 158148081) is 1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide.
What is the SMILES notation for 1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide?
The canonical SMILES for 1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide is O=C1C=Cc2ccccc2C1=O.O=S(=O)(O)c1ccc(Cl)c2c1-c1ccccc1C2.[N-]=[N+]=[N-].[N-]=[N+]=[N-].
What is the InChIKey of 1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide?
The InChIKey is FUTLIMQAQSACCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO3S.C10H6O2.2N3/c14-11-5-6-12(18(15,16)17)13-9-4-2-1-3-8(9)7-10(11)13;11-9-6-5-7-3-1-2-4-8(7)10(9)12;2*1-3-2/h1-6H,7H2,(H,15,16,17);1-6H;;/q;;2*-1.
What are the key properties of 1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide?
1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide has a molecular weight of 522.93 g/mol, XLogP of 6.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-9H-fluorene-4-sulfonic acid;naphthalene-1,2-dione;diazide is sourced from PubChem (CID 158148081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).