2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate

C18H17NO11S3 — CID 23532447

IUPAC2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(O)c(Nc2ccc3cc(SOOO)cc(O)c3c2)c1
InChIInChI=1S/C18H17NO11S3/c20-17-4-3-14(32(23,24)6-5-28-33(25,26)27)10-16(17)19-12-2-1-11-7-13(31-30-29-22)9-18(21)15(11)8-12/h1-4,7-10,19-22H,5-6H2,(H,25,26,27)
InChIKeyXHUCTPIXYHLMIK-UHFFFAOYSA-N
MW519.53 g/mol
LogP3.02
Rot. Bonds10

About 2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate

2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 23532447) has the molecular formula C18H17NO11S3 and a molecular weight of 519.53 g/mol. Its IUPAC name is 2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
PubChem CID23532447
Molecular FormulaC18H17NO11S3
Molecular Weight519.53 g/mol
Exact Mass519.00
IUPAC Name2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(O)c(Nc2ccc3cc(SOOO)cc(O)c3c2)c1
InChIInChI=1S/C18H17NO11S3/c20-17-4-3-14(32(23,24)6-5-28-33(25,26)27)10-16(17)19-12-2-1-11-7-13(31-30-29-22)9-18(21)15(11)8-12/h1-4,7-10,19-22H,5-6H2,(H,25,26,27)
InChIKeyXHUCTPIXYHLMIK-UHFFFAOYSA-N
XLogP3.02
TPSA188.92 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid
CID 23524189
4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid
CID 142136529
4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135984618
2-[3-[[4-[4-[[2-amino-8-hydroxy-3,6-bis(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
CID 135730299
7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
CID 20726067
6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid
CID 174450871
2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate
CID 135730300
4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165340812
7-[[2-(carbamoylamino)-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
CID 58019283
5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 58651758
2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 135985557
2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate
CID 89361531

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate (CID 23532447) is 2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate is O=S(=O)(O)OCCS(=O)(=O)c1ccc(O)c(Nc2ccc3cc(SOOO)cc(O)c3c2)c1.
What is the InChIKey of 2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is XHUCTPIXYHLMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO11S3/c20-17-4-3-14(32(23,24)6-5-28-33(25,26)27)10-16(17)19-12-2-1-11-7-13(31-30-29-22)9-18(21)15(11)8-12/h1-4,7-10,19-22H,5-6H2,(H,25,26,27).
What are the key properties of 2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?
2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 519.53 g/mol, XLogP of 3.02, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 23532447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).