ethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol

C21H29N2O7S2- — CID 136647028

IUPACethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol
SMILESCC.CC.Cc1cccc2cc(S(O)(O)O)c(/N=N/c3ccccc3)c(O)c12.O=S([O-])O
InChIInChI=1S/C17H16N2O4S.2C2H6.H2O3S/c1-11-6-5-7-12-10-14(24(21,22)23)16(17(20)15(11)12)19-18-13-8-3-2-4-9-13;2*1-2;1-4(2)3/h2-10,20-23H,1H3;2*1-2H3;(H2,1,2,3)/p-1/b19-18+;;;
InChIKeyMMWMWTPFLDTZRW-HRBIVCMLSA-M
MW485.60 g/mol
LogP7.24
Rot. Bonds3

About ethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol

ethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol (PubChem CID 136647028) has the molecular formula C21H29N2O7S2- and a molecular weight of 485.60 g/mol. Its IUPAC name is ethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol.

Molecular Properties

Compound Nameethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol
PubChem CID136647028
Molecular FormulaC21H29N2O7S2-
Molecular Weight485.60 g/mol
Exact Mass485.14
IUPAC Nameethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol
SMILESCC.CC.Cc1cccc2cc(S(O)(O)O)c(/N=N/c3ccccc3)c(O)c12.O=S([O-])O
InChIInChI=1S/C17H16N2O4S.2C2H6.H2O3S/c1-11-6-5-7-12-10-14(24(21,22)23)16(17(20)15(11)12)19-18-13-8-3-2-4-9-13;2*1-2;1-4(2)3/h2-10,20-23H,1H3;2*1-2H3;(H2,1,2,3)/p-1/b19-18+;;;
InChIKeyMMWMWTPFLDTZRW-HRBIVCMLSA-M
XLogP7.24
TPSA166.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 57.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid
CID 136645025
4-hydroxy-6-methyl-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 154602868
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136845587
8-amino-3,6-dimethyl-2,7-bis(phenyldiazenyl)naphthalen-1-ol
CID 135733615
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate
CID 140585723
CID 137221161
CID 137221161
5-amino-4-hydroxy-3,6-bis(phenyldiazenyl)naphthalene-2-sulfinate;molybdenum
CID 136606587
7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol
CID 135968686
5-amino-4-hydroxy-6-[(4-nitrophenyl)diazenyl]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 136634817

Frequently Asked Questions

What is the IUPAC name of ethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol?
The IUPAC name of ethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol (CID 136647028) is ethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol.
What is the SMILES notation for ethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol?
The canonical SMILES for ethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol is CC.CC.Cc1cccc2cc(S(O)(O)O)c(/N=N/c3ccccc3)c(O)c12.O=S([O-])O.
What is the InChIKey of ethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol?
The InChIKey is MMWMWTPFLDTZRW-HRBIVCMLSA-M. The full InChI is InChI=1S/C17H16N2O4S.2C2H6.H2O3S/c1-11-6-5-7-12-10-14(24(21,22)23)16(17(20)15(11)12)19-18-13-8-3-2-4-9-13;2*1-2;1-4(2)3/h2-10,20-23H,1H3;2*1-2H3;(H2,1,2,3)/p-1/b19-18+;;;.
What are the key properties of ethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol?
ethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol has a molecular weight of 485.60 g/mol, XLogP of 7.24, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol is sourced from PubChem (CID 136647028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).