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

C25H23FNO6S- — CID 66633523

IUPAC5-(carboxymethoxy)-1-[4-(3-fluoro-5-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
SMILESCOc1cc(F)cc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cc2)c1
InChIInChI=1S/C25H24FNO6S/c1-32-20-13-17(12-18(26)14-20)16-8-10-19(11-9-16)27(34(30)31)23-6-2-5-22-21(23)4-3-7-24(22)33-15-25(28)29/h3-4,7-14,23H,2,5-6,15H2,1H3,(H,28,29)(H,30,31)/p-1
InChIKeyJHGBMVUIHHYZFP-UHFFFAOYSA-M
MW484.53 g/mol
LogP4.64
Rot. Bonds8

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

5-(carboxymethoxy)-1-[4-(3-fluoro-5-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene (PubChem CID 66633523) has the molecular formula C25H23FNO6S- and a molecular weight of 484.53 g/mol. Its IUPAC name is 5-(carboxymethoxy)-1-[4-(3-fluoro-5-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-(carboxymethoxy)-1-[4-(3-fluoro-5-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
PubChem CID66633523
Molecular FormulaC25H23FNO6S-
Molecular Weight484.53 g/mol
Exact Mass484.12
IUPAC Name5-(carboxymethoxy)-1-[4-(3-fluoro-5-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
SMILESCOc1cc(F)cc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cc2)c1
InChIInChI=1S/C25H24FNO6S/c1-32-20-13-17(12-18(26)14-20)16-8-10-19(11-9-16)27(34(30)31)23-6-2-5-22-21(23)4-3-7-24(22)33-15-25(28)29/h3-4,7-14,23H,2,5-6,15H2,1H3,(H,28,29)(H,30,31)/p-1
InChIKeyJHGBMVUIHHYZFP-UHFFFAOYSA-M
XLogP4.64
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(carboxymethoxy)-1-[4-(3-fluoro-5-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-(carboxymethoxy)-1-[4-(3-fluoro-5-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene (CID 66633523) is 5-(carboxymethoxy)-1-[4-(3-fluoro-5-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-(carboxymethoxy)-1-[4-(3-fluoro-5-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-(carboxymethoxy)-1-[4-(3-fluoro-5-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene is COc1cc(F)cc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cc2)c1.
What is the InChIKey of 5-(carboxymethoxy)-1-[4-(3-fluoro-5-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is JHGBMVUIHHYZFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24FNO6S/c1-32-20-13-17(12-18(26)14-20)16-8-10-19(11-9-16)27(34(30)31)23-6-2-5-22-21(23)4-3-7-24(22)33-15-25(28)29/h3-4,7-14,23H,2,5-6,15H2,1H3,(H,28,29)(H,30,31)/p-1.
What are the key properties of 5-(carboxymethoxy)-1-[4-(3-fluoro-5-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
5-(carboxymethoxy)-1-[4-(3-fluoro-5-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 484.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethoxy)-1-[4-(3-fluoro-5-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 66633523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).