(6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid

C17H10ClF3O3S — CID 147141712

IUPAC(6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid
SMILESO=C(O)[C@@]12CC1Sc1cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc12
InChIInChI=1S/C17H10ClF3O3S/c18-11-5-8(17(19,20)21)1-4-12(11)24-9-2-3-10-13(6-9)25-14-7-16(10,14)15(22)23/h1-6,14H,7H2,(H,22,23)/t14?,16-/m1/s1
InChIKeyBSGHSODLEGZZSQ-BZSJEYESSA-N
MW386.78 g/mol
LogP5.35
Rot. Bonds3

About (6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid

(6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid (PubChem CID 147141712) has the molecular formula C17H10ClF3O3S and a molecular weight of 386.78 g/mol. Its IUPAC name is (6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid.

Molecular Properties

Compound Name(6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid
PubChem CID147141712
Molecular FormulaC17H10ClF3O3S
Molecular Weight386.78 g/mol
Exact Mass386.00
IUPAC Name(6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid
SMILESO=C(O)[C@@]12CC1Sc1cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc12
InChIInChI=1S/C17H10ClF3O3S/c18-11-5-8(17(19,20)21)1-4-12(11)24-9-2-3-10-13(6-9)25-14-7-16(10,14)15(22)23/h1-6,14H,7H2,(H,22,23)/t14?,16-/m1/s1
InChIKeyBSGHSODLEGZZSQ-BZSJEYESSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.78
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid with MolForge

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Related Compounds

2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 24779777
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-hydroxybenzoic acid
CID 14554243
2-(carboxymethoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 23355677
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalene
CID 143273839
(Z)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 70608647
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 54400274
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 68675820
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
1-chloro-2-(2-chloroethoxy)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene
CID 20554022
2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310

Frequently Asked Questions

What is the IUPAC name of (6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid?
The IUPAC name of (6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid (CID 147141712) is (6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid.
What is the SMILES notation for (6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid?
The canonical SMILES for (6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid is O=C(O)[C@@]12CC1Sc1cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc12.
What is the InChIKey of (6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid?
The InChIKey is BSGHSODLEGZZSQ-BZSJEYESSA-N. The full InChI is InChI=1S/C17H10ClF3O3S/c18-11-5-8(17(19,20)21)1-4-12(11)24-9-2-3-10-13(6-9)25-14-7-16(10,14)15(22)23/h1-6,14H,7H2,(H,22,23)/t14?,16-/m1/s1.
What are the key properties of (6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid?
(6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid has a molecular weight of 386.78 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid is sourced from PubChem (CID 147141712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).