(4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid

C10H8ClFO3S — CID 170582195

IUPAC(4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1)S[C@@H](F)CCO2
InChIInChI=1S/C10H8ClFO3S/c11-6-3-5(10(13)14)4-7-9(6)15-2-1-8(12)16-7/h3-4,8H,1-2H2,(H,13,14)/t8-/m1/s1
InChIKeyYUYNSDFBNAUTRJ-MRVPVSSYSA-N
MW262.69 g/mol
LogP3.21
Rot. Bonds1

About (4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid

(4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid (PubChem CID 170582195) has the molecular formula C10H8ClFO3S and a molecular weight of 262.69 g/mol. Its IUPAC name is (4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid.

Molecular Properties

Compound Name(4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid
PubChem CID170582195
Molecular FormulaC10H8ClFO3S
Molecular Weight262.69 g/mol
Exact Mass261.99
IUPAC Name(4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1)S[C@@H](F)CCO2
InChIInChI=1S/C10H8ClFO3S/c11-6-3-5(10(13)14)4-7-9(6)15-2-1-8(12)16-7/h3-4,8H,1-2H2,(H,13,14)/t8-/m1/s1
InChIKeyYUYNSDFBNAUTRJ-MRVPVSSYSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid
CID 57367897
(4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide
CID 170549440
3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 82811187
1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137332
sodium 3,4,5-trichlorobenzoic acid
CID 155920302
(4R)-4-amino-8-bromo-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 131275088
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
4-bromo-3-chloro-5-(trifluoromethyl)benzoic acid
CID 171001263
(4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol
CID 79014196
2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid
CID 102329109

Frequently Asked Questions

What is the IUPAC name of (4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid?
The IUPAC name of (4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid (CID 170582195) is (4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid.
What is the SMILES notation for (4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid?
The canonical SMILES for (4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid is O=C(O)c1cc(Cl)c2c(c1)S[C@@H](F)CCO2.
What is the InChIKey of (4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid?
The InChIKey is YUYNSDFBNAUTRJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H8ClFO3S/c11-6-3-5(10(13)14)4-7-9(6)15-2-1-8(12)16-7/h3-4,8H,1-2H2,(H,13,14)/t8-/m1/s1.
What are the key properties of (4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid?
(4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid has a molecular weight of 262.69 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid is sourced from PubChem (CID 170582195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).