5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene

C24H22NO5S- — CID 67182587

IUPAC5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccccc2)cc1)S(=O)[O-]
InChIInChI=1S/C24H23NO5S/c26-24(27)16-30-23-11-5-8-20-21(23)9-4-10-22(20)25(31(28)29)19-14-12-18(13-15-19)17-6-2-1-3-7-17/h1-3,5-8,11-15,22H,4,9-10,16H2,(H,26,27)(H,28,29)/p-1
InChIKeyJFAVSFBZFCBJCW-UHFFFAOYSA-M
MW436.51 g/mol
LogP4.50
Rot. Bonds7

About 5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene

5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene (PubChem CID 67182587) has the molecular formula C24H22NO5S- and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene
PubChem CID67182587
Molecular FormulaC24H22NO5S-
Molecular Weight436.51 g/mol
Exact Mass436.12
IUPAC Name5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccccc2)cc1)S(=O)[O-]
InChIInChI=1S/C24H23NO5S/c26-24(27)16-30-23-11-5-8-20-21(23)9-4-10-22(20)25(31(28)29)19-14-12-18(13-15-19)17-6-2-1-3-7-17/h1-3,5-8,11-15,22H,4,9-10,16H2,(H,26,27)(H,28,29)/p-1
InChIKeyJFAVSFBZFCBJCW-UHFFFAOYSA-M
XLogP4.50
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
CID 66633865
5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
CID 77258456
5-(carboxymethoxy)-1-[4-(3-methylsulfanylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
CID 67184355
5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
CID 66633469
2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 77258571
3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine
CID 66618997
2-[[5-[[6-(3-methoxyphenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 67182685
2-[[5-[[5-(2-chlorophenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 66619077
2-[[5-[[5-bromo-6-(2-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 66618930
2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 77258629
2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 75075648
2-[[5-[[4-(4-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 66633385

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene (CID 67182587) is 5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene is O=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccccc2)cc1)S(=O)[O-].
What is the InChIKey of 5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is JFAVSFBZFCBJCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23NO5S/c26-24(27)16-30-23-11-5-8-20-21(23)9-4-10-22(20)25(31(28)29)19-14-12-18(13-15-19)17-6-2-1-3-7-17/h1-3,5-8,11-15,22H,4,9-10,16H2,(H,26,27)(H,28,29)/p-1.
What are the key properties of 5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene?
5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 436.51 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 67182587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).