(2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol

C25H29NO5S — CID 139045604

IUPAC(2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol
SMILESCc1ccc(S(=O)(=O)[C@H]2CC3=C(CCCC3(C)C)C[C@]2(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H29NO5S/c1-17-6-12-21(13-7-17)32(30,31)23-15-22-18(5-4-14-24(22,2)3)16-25(23,27)19-8-10-20(11-9-19)26(28)29/h6-13,23,27H,4-5,14-16H2,1-3H3/t23-,25-/m0/s1
InChIKeyDPNKHZLDXDZUTG-ZCYQVOJMSA-N
MW455.58 g/mol
LogP5.23
Rot. Bonds4

About (2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol

(2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol (PubChem CID 139045604) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is (2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol
PubChem CID139045604
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name(2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol
SMILESCc1ccc(S(=O)(=O)[C@H]2CC3=C(CCCC3(C)C)C[C@]2(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H29NO5S/c1-17-6-12-21(13-7-17)32(30,31)23-15-22-18(5-4-14-24(22,2)3)16-25(23,27)19-8-10-20(11-9-19)26(28)29/h6-13,23,27H,4-5,14-16H2,1-3H3/t23-,25-/m0/s1
InChIKeyDPNKHZLDXDZUTG-ZCYQVOJMSA-N
XLogP5.23
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol?
The IUPAC name of (2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol (CID 139045604) is (2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol.
What is the SMILES notation for (2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol?
The canonical SMILES for (2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol is Cc1ccc(S(=O)(=O)[C@H]2CC3=C(CCCC3(C)C)C[C@]2(O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol?
The InChIKey is DPNKHZLDXDZUTG-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-17-6-12-21(13-7-17)32(30,31)23-15-22-18(5-4-14-24(22,2)3)16-25(23,27)19-8-10-20(11-9-19)26(28)29/h6-13,23,27H,4-5,14-16H2,1-3H3/t23-,25-/m0/s1.
What are the key properties of (2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol?
(2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol has a molecular weight of 455.58 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol is sourced from PubChem (CID 139045604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).