1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene

C20H16NO5S- — CID 91802821

IUPAC1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene
SMILESCOc1ccc(-c2ccc(N(c3ccc(C(=O)O)cc3)S(=O)[O-])cc2)cc1
InChIInChI=1S/C20H17NO5S/c1-26-19-12-6-15(7-13-19)14-2-8-17(9-3-14)21(27(24)25)18-10-4-16(5-11-18)20(22)23/h2-13H,1H3,(H,22,23)(H,24,25)/p-1
InChIKeyWIGLSEFBIFAHNY-UHFFFAOYSA-M
MW382.42 g/mol
LogP3.99
Rot. Bonds6

About 1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene

1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene (PubChem CID 91802821) has the molecular formula C20H16NO5S- and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene.

Molecular Properties

Compound Name1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene
PubChem CID91802821
Molecular FormulaC20H16NO5S-
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene
SMILESCOc1ccc(-c2ccc(N(c3ccc(C(=O)O)cc3)S(=O)[O-])cc2)cc1
InChIInChI=1S/C20H17NO5S/c1-26-19-12-6-15(7-13-19)14-2-8-17(9-3-14)21(27(24)25)18-10-4-16(5-11-18)20(22)23/h2-13H,1H3,(H,22,23)(H,24,25)/p-1
InChIKeyWIGLSEFBIFAHNY-UHFFFAOYSA-M
XLogP3.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.99
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

4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
1-methoxy-4-[methyl(sulfinato)amino]benzene
CID 57253510
4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine
CID 70035038
4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid
CID 91377780
CID 16732361
CID 16732361
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine
CID 69409174
4-methoxybenzoic acid;pyridine
CID 174860408

Frequently Asked Questions

What is the IUPAC name of 1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene?
The IUPAC name of 1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene (CID 91802821) is 1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene.
What is the SMILES notation for 1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene?
The canonical SMILES for 1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene is COc1ccc(-c2ccc(N(c3ccc(C(=O)O)cc3)S(=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene?
The InChIKey is WIGLSEFBIFAHNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17NO5S/c1-26-19-12-6-15(7-13-19)14-2-8-17(9-3-14)21(27(24)25)18-10-4-16(5-11-18)20(22)23/h2-13H,1H3,(H,22,23)(H,24,25)/p-1.
What are the key properties of 1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene?
1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene has a molecular weight of 382.42 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene is sourced from PubChem (CID 91802821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).