(1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C22H22FNO6S — CID 118955096

IUPAC(1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCC(C)(C=O)Cc1cc(F)ccc1N(c1ccc2c(c1C(=O)O)OC[C@@H]1C[C@H]21)S(=O)O
InChIInChI=1S/C22H22FNO6S/c1-22(2,11-25)9-12-7-14(23)3-5-17(12)24(31(28)29)18-6-4-15-16-8-13(16)10-30-20(15)19(18)21(26)27/h3-7,11,13,16H,8-10H2,1-2H3,(H,26,27)(H,28,29)/t13-,16-/m0/s1
InChIKeyXKKXNLROPQGUJX-BBRMVZONSA-N
MW447.48 g/mol
LogP4.06
Rot. Bonds7

About (1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

(1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 118955096) has the molecular formula C22H22FNO6S and a molecular weight of 447.48 g/mol. Its IUPAC name is (1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

Compound Name(1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
PubChem CID118955096
Molecular FormulaC22H22FNO6S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Name(1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCC(C)(C=O)Cc1cc(F)ccc1N(c1ccc2c(c1C(=O)O)OC[C@@H]1C[C@H]21)S(=O)O
InChIInChI=1S/C22H22FNO6S/c1-22(2,11-25)9-12-7-14(23)3-5-17(12)24(31(28)29)18-6-4-15-16-8-13(16)10-30-20(15)19(18)21(26)27/h3-7,11,13,16H,8-10H2,1-2H3,(H,26,27)(H,28,29)/t13-,16-/m0/s1
InChIKeyXKKXNLROPQGUJX-BBRMVZONSA-N
XLogP4.06
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The IUPAC name of (1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 118955096) is (1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.
What is the SMILES notation for (1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The canonical SMILES for (1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is CC(C)(C=O)Cc1cc(F)ccc1N(c1ccc2c(c1C(=O)O)OC[C@@H]1C[C@H]21)S(=O)O.
What is the InChIKey of (1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The InChIKey is XKKXNLROPQGUJX-BBRMVZONSA-N. The full InChI is InChI=1S/C22H22FNO6S/c1-22(2,11-25)9-12-7-14(23)3-5-17(12)24(31(28)29)18-6-4-15-16-8-13(16)10-30-20(15)19(18)21(26)27/h3-7,11,13,16H,8-10H2,1-2H3,(H,26,27)(H,28,29)/t13-,16-/m0/s1.
What are the key properties of (1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
(1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 447.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-5-[2-(2,2-dimethyl-3-oxopropyl)-4-fluoro-N-sulfinoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 118955096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).