[(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid

C23H19BrClNO5S — CID 146546634

IUPAC[(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid
SMILESO=S(O)C[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]2(O)[C@H]1O
InChIInChI=1S/C23H19BrClNO5S/c24-15-8-6-14(7-9-15)23-19(13-4-2-1-3-5-13)17(12-32(29)30)21(27)22(23,28)20-18(31-23)10-16(25)11-26-20/h1-11,17,19,21,27-28H,12H2,(H,29,30)/t17-,19-,21+,22+,23+/m1/s1
InChIKeyMPARGJPDSVBCOQ-NGOCLCQQSA-N
MW536.83 g/mol
LogP3.97
Rot. Bonds4

About [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid

[(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid (PubChem CID 146546634) has the molecular formula C23H19BrClNO5S and a molecular weight of 536.83 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid
PubChem CID146546634
Molecular FormulaC23H19BrClNO5S
Molecular Weight536.83 g/mol
Exact Mass534.99
IUPAC Name[(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid
SMILESO=S(O)C[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]2(O)[C@H]1O
InChIInChI=1S/C23H19BrClNO5S/c24-15-8-6-14(7-9-15)23-19(13-4-2-1-3-5-13)17(12-32(29)30)21(27)22(23,28)20-18(31-23)10-16(25)11-26-20/h1-11,17,19,21,27-28H,12H2,(H,29,30)/t17-,19-,21+,22+,23+/m1/s1
InChIKeyMPARGJPDSVBCOQ-NGOCLCQQSA-N
XLogP3.97
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.83
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid with MolForge

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Related Compounds

4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
CID 129138461
(2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
CID 129138463
4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
CID 129139164
(2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
CID 129138658
4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
CID 129138982
4-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
CID 129139250
(2R,3S,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile
CID 129138438
(2R,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile
CID 129138769
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
CID 129138895
6-(4-Bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
CID 129138899
(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3,3-triol
CID 129138920
6-(4-Bromophenyl)-10-chloro-4,4-difluoro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3,3-triol
CID 129138923

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid?
The IUPAC name of [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid (CID 146546634) is [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid?
The canonical SMILES for [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid is O=S(O)C[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]2(O)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid?
The InChIKey is MPARGJPDSVBCOQ-NGOCLCQQSA-N. The full InChI is InChI=1S/C23H19BrClNO5S/c24-15-8-6-14(7-9-15)23-19(13-4-2-1-3-5-13)17(12-32(29)30)21(27)22(23,28)20-18(31-23)10-16(25)11-26-20/h1-11,17,19,21,27-28H,12H2,(H,29,30)/t17-,19-,21+,22+,23+/m1/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid?
[(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid has a molecular weight of 536.83 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid is sourced from PubChem (CID 146546634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).