2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol

C21H20N2O5S — CID 136835651

IUPAC2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol
SMILESO=S(=O)(CCC1OCCO1)c1cccc(/N=N/c2ccc3ccccc3c2O)c1
InChIInChI=1S/C21H20N2O5S/c24-21-18-7-2-1-4-15(18)8-9-19(21)23-22-16-5-3-6-17(14-16)29(25,26)13-10-20-27-11-12-28-20/h1-9,14,20,24H,10-13H2/b23-22+
InChIKeyOLZAIELYKUSANK-GHVJWSGMSA-N
MW412.47 g/mol
LogP4.50
Rot. Bonds6

About 2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol

2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol (PubChem CID 136835651) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol
PubChem CID136835651
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol
SMILESO=S(=O)(CCC1OCCO1)c1cccc(/N=N/c2ccc3ccccc3c2O)c1
InChIInChI=1S/C21H20N2O5S/c24-21-18-7-2-1-4-15(18)8-9-19(21)23-22-16-5-3-6-17(14-16)29(25,26)13-10-20-27-11-12-28-20/h1-9,14,20,24H,10-13H2/b23-22+
InChIKeyOLZAIELYKUSANK-GHVJWSGMSA-N
XLogP4.50
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane
CID 66473772
2-[(4-bromophenyl)diazenyl]naphthalen-1-ol
CID 3802677
CID 170841185
CID 170841185
2-[(2-hydroxyphenyl)diazenyl]naphthalen-1-ol
CID 135744709
2-[(3-chloro-2-hydroxyphenyl)diazenyl]naphthalen-1-ol
CID 135740067
sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
CID 102267652
3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
CID 5101510
4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137274565
2-[(4-ethoxyphenyl)diazenyl]naphthalen-1-ol
CID 3019160
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 140963073

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol?
The IUPAC name of 2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol (CID 136835651) is 2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol.
What is the SMILES notation for 2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol?
The canonical SMILES for 2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol is O=S(=O)(CCC1OCCO1)c1cccc(/N=N/c2ccc3ccccc3c2O)c1.
What is the InChIKey of 2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol?
The InChIKey is OLZAIELYKUSANK-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H20N2O5S/c24-21-18-7-2-1-4-15(18)8-9-19(21)23-22-16-5-3-6-17(14-16)29(25,26)13-10-20-27-11-12-28-20/h1-9,14,20,24H,10-13H2/b23-22+.
What are the key properties of 2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol?
2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol has a molecular weight of 412.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol is sourced from PubChem (CID 136835651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).