2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

C18H15NO5S2 — CID 992585

IUPAC2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1O
InChIInChI=1S/C18H15NO5S2/c20-17(21)11-25-16-10-15(13-8-4-5-9-14(13)18(16)22)19-26(23,24)12-6-2-1-3-7-12/h1-10,19,22H,11H2,(H,20,21)
InChIKeyWOOMMHUHOYPAOS-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.52
Rot. Bonds6

About 2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (PubChem CID 992585) has the molecular formula C18H15NO5S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
PubChem CID992585
Molecular FormulaC18H15NO5S2
Molecular Weight389.45 g/mol
Exact Mass389.04
IUPAC Name2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1O
InChIInChI=1S/C18H15NO5S2/c20-17(21)11-25-16-10-15(13-8-4-5-9-14(13)18(16)22)19-26(23,24)12-6-2-1-3-7-12/h1-10,19,22H,11H2,(H,20,21)
InChIKeyWOOMMHUHOYPAOS-UHFFFAOYSA-N
XLogP3.52
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (CID 992585) is 2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1O.
What is the InChIKey of 2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is WOOMMHUHOYPAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S2/c20-17(21)11-25-16-10-15(13-8-4-5-9-14(13)18(16)22)19-26(23,24)12-6-2-1-3-7-12/h1-10,19,22H,11H2,(H,20,21).
What are the key properties of 2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 389.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 992585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).