6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide)

C32H31NO18S4 — CID 158855976

IUPAC6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide)
SMILESO=C(CCCc1ccc2c(S(=O)(=O)O)cccc2c1)ON1C(=O)CCC1=O.O=C(O)CCCc1ccc2c(S(=O)(=O)O)cccc2c1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C18H17NO7S.C14H14O5S.2O3S/c20-16-9-10-17(21)19(16)26-18(22)6-1-3-12-7-8-14-13(11-12)4-2-5-15(14)27(23,24)25;15-14(16)6-1-3-10-7-8-12-11(9-10)4-2-5-13(12)20(17,18)19;2*1-4(2)3/h2,4-5,7-8,11H,1,3,6,9-10H2,(H,23,24,25);2,4-5,7-9H,1,3,6H2,(H,15,16)(H,17,18,19);;
InChIKeyJABBNRWGKDHSJN-UHFFFAOYSA-N
MW845.86 g/mol
LogP2.50
Rot. Bonds11

About 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide)

6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide) (PubChem CID 158855976) has the molecular formula C32H31NO18S4 and a molecular weight of 845.86 g/mol. Its IUPAC name is 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide).

Molecular Properties

Compound Name6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide)
PubChem CID158855976
Molecular FormulaC32H31NO18S4
Molecular Weight845.86 g/mol
Exact Mass845.04
IUPAC Name6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide)
SMILESO=C(CCCc1ccc2c(S(=O)(=O)O)cccc2c1)ON1C(=O)CCC1=O.O=C(O)CCCc1ccc2c(S(=O)(=O)O)cccc2c1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C18H17NO7S.C14H14O5S.2O3S/c20-16-9-10-17(21)19(16)26-18(22)6-1-3-12-7-8-14-13(11-12)4-2-5-15(14)27(23,24)25;15-14(16)6-1-3-10-7-8-12-11(9-10)4-2-5-13(12)20(17,18)19;2*1-4(2)3/h2,4-5,7-8,11H,1,3,6,9-10H2,(H,23,24,25);2,4-5,7-9H,1,3,6H2,(H,15,16)(H,17,18,19);;
InChIKeyJABBNRWGKDHSJN-UHFFFAOYSA-N
XLogP2.50
TPSA312.14 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.86
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide)?
The IUPAC name of 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide) (CID 158855976) is 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide).
What is the SMILES notation for 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide)?
The canonical SMILES for 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide) is O=C(CCCc1ccc2c(S(=O)(=O)O)cccc2c1)ON1C(=O)CCC1=O.O=C(O)CCCc1ccc2c(S(=O)(=O)O)cccc2c1.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide)?
The InChIKey is JABBNRWGKDHSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7S.C14H14O5S.2O3S/c20-16-9-10-17(21)19(16)26-18(22)6-1-3-12-7-8-14-13(11-12)4-2-5-15(14)27(23,24)25;15-14(16)6-1-3-10-7-8-12-11(9-10)4-2-5-13(12)20(17,18)19;2*1-4(2)3/h2,4-5,7-8,11H,1,3,6,9-10H2,(H,23,24,25);2,4-5,7-9H,1,3,6H2,(H,15,16)(H,17,18,19);;.
What are the key properties of 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide)?
6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide) has a molecular weight of 845.86 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide) is sourced from PubChem (CID 158855976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).