5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene

C25H21F3NO5S- — CID 77258694

IUPAC5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)S(=O)[O-]
InChIInChI=1S/C25H22F3NO5S/c26-25(27,28)18-5-1-4-17(14-18)16-10-12-19(13-11-16)29(35(32)33)22-8-2-7-21-20(22)6-3-9-23(21)34-15-24(30)31/h1,3-6,9-14,22H,2,7-8,15H2,(H,30,31)(H,32,33)/p-1
InChIKeyIPHXITLCZSNOBA-UHFFFAOYSA-M
MW504.51 g/mol
LogP5.51
Rot. Bonds7

About 5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene

5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene (PubChem CID 77258694) has the molecular formula C25H21F3NO5S- and a molecular weight of 504.51 g/mol. Its IUPAC name is 5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene
PubChem CID77258694
Molecular FormulaC25H21F3NO5S-
Molecular Weight504.51 g/mol
Exact Mass504.11
IUPAC Name5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)S(=O)[O-]
InChIInChI=1S/C25H22F3NO5S/c26-25(27,28)18-5-1-4-17(14-18)16-10-12-19(13-11-16)29(35(32)33)22-8-2-7-21-20(22)6-3-9-23(21)34-15-24(30)31/h1,3-6,9-14,22H,2,7-8,15H2,(H,30,31)(H,32,33)/p-1
InChIKeyIPHXITLCZSNOBA-UHFFFAOYSA-M
XLogP5.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene (CID 77258694) is 5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene is O=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)S(=O)[O-].
What is the InChIKey of 5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is IPHXITLCZSNOBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22F3NO5S/c26-25(27,28)18-5-1-4-17(14-18)16-10-12-19(13-11-16)29(35(32)33)22-8-2-7-21-20(22)6-3-9-23(21)34-15-24(30)31/h1,3-6,9-14,22H,2,7-8,15H2,(H,30,31)(H,32,33)/p-1.
What are the key properties of 5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene?
5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 504.51 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethoxy)-1-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 77258694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).