2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C27H29NO5S — CID 77258571

IUPAC2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCC(C)c1cccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)O)cc2)c1
InChIInChI=1S/C27H29NO5S/c1-18(2)20-6-3-7-21(16-20)19-12-14-22(15-13-19)28(34(31)32)25-10-4-9-24-23(25)8-5-11-26(24)33-17-27(29)30/h3,5-8,11-16,18,25H,4,9-10,17H2,1-2H3,(H,29,30)(H,31,32)
InChIKeySIFMEAXKSRYEMB-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.96
Rot. Bonds8

About 2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 77258571) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID77258571
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC Name2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCC(C)c1cccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)O)cc2)c1
InChIInChI=1S/C27H29NO5S/c1-18(2)20-6-3-7-21(16-20)19-12-14-22(15-13-19)28(34(31)32)25-10-4-9-24-23(25)8-5-11-26(24)33-17-27(29)30/h3,5-8,11-16,18,25H,4,9-10,17H2,1-2H3,(H,29,30)(H,31,32)
InChIKeySIFMEAXKSRYEMB-UHFFFAOYSA-N
XLogP5.96
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 77258571) is 2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CC(C)c1cccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)O)cc2)c1.
What is the InChIKey of 2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is SIFMEAXKSRYEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5S/c1-18(2)20-6-3-7-21(16-20)19-12-14-22(15-13-19)28(34(31)32)25-10-4-9-24-23(25)8-5-11-26(24)33-17-27(29)30/h3,5-8,11-16,18,25H,4,9-10,17H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 479.60 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 77258571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).