(2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate

C42H43ClF6N2O10S4-2 — CID 163890785

IUPAC(2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate
SMILESCCC(O)(CCc1ccc(O)c(OC)c1)C(F)(F)F.CCC(O)(CCc1ccc(Oc2nc3ccc(CS(=O)[O-])cc3s2)c(OC)c1)C(F)(F)F.O=S([O-])Cc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C21H22F3NO5S2.C13H17F3O3.C8H6ClNO2S2/c1-3-20(26,21(22,23)24)9-8-13-5-7-16(17(10-13)29-2)30-19-25-15-6-4-14(12-32(27)28)11-18(15)31-19;1-3-12(18,13(14,15)16)7-6-9-4-5-10(17)11(8-9)19-2;9-8-10-6-2-1-5(4-14(11)12)3-7(6)13-8/h4-7,10-11,26H,3,8-9,12H2,1-2H3,(H,27,28);4-5,8,17-18H,3,6-7H2,1-2H3;1-3H,4H2,(H,11,12)/p-2
InChIKeyWLSAYCLDDTVABU-UHFFFAOYSA-L
MW1013.52 g/mol
LogP10.48
Rot. Bonds16

About (2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate

(2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate (PubChem CID 163890785) has the molecular formula C42H43ClF6N2O10S4-2 and a molecular weight of 1013.52 g/mol. Its IUPAC name is (2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate.

Molecular Properties

Compound Name(2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate
PubChem CID163890785
Molecular FormulaC42H43ClF6N2O10S4-2
Molecular Weight1013.52 g/mol
Exact Mass1012.14
IUPAC Name(2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate
SMILESCCC(O)(CCc1ccc(O)c(OC)c1)C(F)(F)F.CCC(O)(CCc1ccc(Oc2nc3ccc(CS(=O)[O-])cc3s2)c(OC)c1)C(F)(F)F.O=S([O-])Cc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C21H22F3NO5S2.C13H17F3O3.C8H6ClNO2S2/c1-3-20(26,21(22,23)24)9-8-13-5-7-16(17(10-13)29-2)30-19-25-15-6-4-14(12-32(27)28)11-18(15)31-19;1-3-12(18,13(14,15)16)7-6-9-4-5-10(17)11(8-9)19-2;9-8-10-6-2-1-5(4-14(11)12)3-7(6)13-8/h4-7,10-11,26H,3,8-9,12H2,1-2H3,(H,27,28);4-5,8,17-18H,3,6-7H2,1-2H3;1-3H,4H2,(H,11,12)/p-2
InChIKeyWLSAYCLDDTVABU-UHFFFAOYSA-L
XLogP10.48
TPSA194.42 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.52
LogP ≤ 510.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate with MolForge

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Related Compounds

1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
CID 154645764
1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol
CID 163622929
1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
CID 154645715
1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol
CID 163618338
4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol
CID 154645798
1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one
CID 163428167
4-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]butan-2-one;2-chloro-1,3-benzothiazole;4-(3-chloro-4-hydroxyphenyl)butan-2-one
CID 163427192
5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol
CID 169091134
1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]-3-methylpentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one
CID 163668633
2,6-difluoropyridine;2-fluoro-6-(2-methoxy-4-propylphenoxy)pyridine;2-methoxy-4-propylphenol
CID 158948033
1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol
CID 154645754
1-hydroxy-2-methoxy-4-[8-(sulfinatoamino)octyl]benzene
CID 70519826

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate?
The IUPAC name of (2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate (CID 163890785) is (2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate.
What is the SMILES notation for (2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate?
The canonical SMILES for (2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate is CCC(O)(CCc1ccc(O)c(OC)c1)C(F)(F)F.CCC(O)(CCc1ccc(Oc2nc3ccc(CS(=O)[O-])cc3s2)c(OC)c1)C(F)(F)F.O=S([O-])Cc1ccc2nc(Cl)sc2c1.
What is the InChIKey of (2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate?
The InChIKey is WLSAYCLDDTVABU-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H22F3NO5S2.C13H17F3O3.C8H6ClNO2S2/c1-3-20(26,21(22,23)24)9-8-13-5-7-16(17(10-13)29-2)30-19-25-15-6-4-14(12-32(27)28)11-18(15)31-19;1-3-12(18,13(14,15)16)7-6-9-4-5-10(17)11(8-9)19-2;9-8-10-6-2-1-5(4-14(11)12)3-7(6)13-8/h4-7,10-11,26H,3,8-9,12H2,1-2H3,(H,27,28);4-5,8,17-18H,3,6-7H2,1-2H3;1-3H,4H2,(H,11,12)/p-2.
What are the key properties of (2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate?
(2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate has a molecular weight of 1013.52 g/mol, XLogP of 10.48, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate is sourced from PubChem (CID 163890785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).