5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene

C24H22NO6S- — CID 66633865

IUPAC5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(O)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C24H23NO6S/c26-19-13-9-17(10-14-19)16-7-11-18(12-8-16)25(32(29)30)22-5-1-4-21-20(22)3-2-6-23(21)31-15-24(27)28/h2-3,6-14,22,26H,1,4-5,15H2,(H,27,28)(H,29,30)/p-1
InChIKeyRZCWZGYJPSBYFP-UHFFFAOYSA-M
MW452.51 g/mol
LogP4.20
Rot. Bonds7

About 5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene

5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene (PubChem CID 66633865) has the molecular formula C24H22NO6S- and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
PubChem CID66633865
Molecular FormulaC24H22NO6S-
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC Name5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(O)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C24H23NO6S/c26-19-13-9-17(10-14-19)16-7-11-18(12-8-16)25(32(29)30)22-5-1-4-21-20(22)3-2-6-23(21)31-15-24(27)28/h2-3,6-14,22,26H,1,4-5,15H2,(H,27,28)(H,29,30)/p-1
InChIKeyRZCWZGYJPSBYFP-UHFFFAOYSA-M
XLogP4.20
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene (CID 66633865) is 5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene is O=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(O)cc2)cc1)S(=O)[O-].
What is the InChIKey of 5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is RZCWZGYJPSBYFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23NO6S/c26-19-13-9-17(10-14-19)16-7-11-18(12-8-16)25(32(29)30)22-5-1-4-21-20(22)3-2-6-23(21)31-15-24(27)28/h2-3,6-14,22,26H,1,4-5,15H2,(H,27,28)(H,29,30)/p-1.
What are the key properties of 5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 452.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 66633865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).