2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid

C10H7FN2O6S2 — CID 58661258

IUPAC2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid
SMILESO=S(=O)(O)c1cc(SOOO)cc2c1ccc1c2[nH]n1F
InChIInChI=1S/C10H7FN2O6S2/c11-13-8-2-1-6-7(10(8)12-13)3-5(20-19-18-14)4-9(6)21(15,16)17/h1-4,12,14H,(H,15,16,17)
InChIKeyQQDJNPMAGTWQIM-UHFFFAOYSA-N
MW334.31 g/mol
LogP2.53
Rot. Bonds4

About 2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid

2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid (PubChem CID 58661258) has the molecular formula C10H7FN2O6S2 and a molecular weight of 334.31 g/mol. Its IUPAC name is 2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid.

Molecular Properties

Compound Name2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid
PubChem CID58661258
Molecular FormulaC10H7FN2O6S2
Molecular Weight334.31 g/mol
Exact Mass333.97
IUPAC Name2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid
SMILESO=S(=O)(O)c1cc(SOOO)cc2c1ccc1c2[nH]n1F
InChIInChI=1S/C10H7FN2O6S2/c11-13-8-2-1-6-7(10(8)12-13)3-5(20-19-18-14)4-9(6)21(15,16)17/h1-4,12,14H,(H,15,16,17)
InChIKeyQQDJNPMAGTWQIM-UHFFFAOYSA-N
XLogP2.53
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-5,7-bis(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 58969629
6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 21053589
5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 58651758
2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 21305692
6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 20654817
6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
CID 21053607
3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid
CID 23531400
7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
CID 20764585
3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid
CID 23524189
3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid
CID 168831732
2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59847377
8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid
CID 21029288

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid?
The IUPAC name of 2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid (CID 58661258) is 2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid.
What is the SMILES notation for 2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid?
The canonical SMILES for 2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid is O=S(=O)(O)c1cc(SOOO)cc2c1ccc1c2[nH]n1F.
What is the InChIKey of 2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid?
The InChIKey is QQDJNPMAGTWQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O6S2/c11-13-8-2-1-6-7(10(8)12-13)3-5(20-19-18-14)4-9(6)21(15,16)17/h1-4,12,14H,(H,15,16,17).
What are the key properties of 2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid?
2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid has a molecular weight of 334.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid is sourced from PubChem (CID 58661258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).