1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid

C18H18O10S2 — CID 5273927

IUPAC1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid
SMILESO=C(c1ccc(CCc2ccc(C(=O)C(O)S(=O)(=O)O)cc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C18H18O10S2/c19-15(17(21)29(23,24)25)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(20)18(22)30(26,27)28/h3-10,17-18,21-22H,1-2H2,(H,23,24,25)(H,26,27,28)
InChIKeyNBTIVTBEVPLSAQ-UHFFFAOYSA-N
MW458.47 g/mol
LogP0.25
Rot. Bonds9

About 1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid

1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid (PubChem CID 5273927) has the molecular formula C18H18O10S2 and a molecular weight of 458.47 g/mol. Its IUPAC name is 1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid
PubChem CID5273927
Molecular FormulaC18H18O10S2
Molecular Weight458.47 g/mol
Exact Mass458.03
IUPAC Name1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid
SMILESO=C(c1ccc(CCc2ccc(C(=O)C(O)S(=O)(=O)O)cc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C18H18O10S2/c19-15(17(21)29(23,24)25)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(20)18(22)30(26,27)28/h3-10,17-18,21-22H,1-2H2,(H,23,24,25)(H,26,27,28)
InChIKeyNBTIVTBEVPLSAQ-UHFFFAOYSA-N
XLogP0.25
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid (CID 5273927) is 1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid is O=C(c1ccc(CCc2ccc(C(=O)C(O)S(=O)(=O)O)cc2)cc1)C(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid?
The InChIKey is NBTIVTBEVPLSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O10S2/c19-15(17(21)29(23,24)25)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(20)18(22)30(26,27)28/h3-10,17-18,21-22H,1-2H2,(H,23,24,25)(H,26,27,28).
What are the key properties of 1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid?
1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid has a molecular weight of 458.47 g/mol, XLogP of 0.25, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid is sourced from PubChem (CID 5273927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).