CID 175872146

C28H38Na2O8S2 — CID 175872146

IUPAC—
SMILESCC1(C)C2CCC1(CS(=O)(=O)OCc1ccc(COS(=O)(=O)CC34CCC(CC3=O)C4(C)C)cc1)C(=O)C2.[Na].[Na]
InChIInChI=1S/C28H38O8S2.2Na/c1-25(2)21-9-11-27(25,23(29)13-21)17-37(31,32)35-15-19-5-7-20(8-6-19)16-36-38(33,34)18-28-12-10-22(14-24(28)30)26(28,3)4;;/h5-8,21-22H,9-18H2,1-4H3;;
InChIKeyQZTGMSGCMDZAKV-UHFFFAOYSA-N
MW612.72 g/mol
LogP3.41
Rot. Bonds10

About CID 175872146

CID 175872146 (PubChem CID 175872146) has the molecular formula C28H38Na2O8S2 and a molecular weight of 612.72 g/mol.

Molecular Properties

Compound NameCID 175872146
PubChem CID175872146
Molecular FormulaC28H38Na2O8S2
Molecular Weight612.72 g/mol
Exact Mass612.18
IUPAC Name—
SMILESCC1(C)C2CCC1(CS(=O)(=O)OCc1ccc(COS(=O)(=O)CC34CCC(CC3=O)C4(C)C)cc1)C(=O)C2.[Na].[Na]
InChIInChI=1S/C28H38O8S2.2Na/c1-25(2)21-9-11-27(25,23(29)13-21)17-37(31,32)35-15-19-5-7-20(8-6-19)16-36-38(33,34)18-28-12-10-22(14-24(28)30)26(28,3)4;;/h5-8,21-22H,9-18H2,1-4H3;;
InChIKeyQZTGMSGCMDZAKV-UHFFFAOYSA-N
XLogP3.41
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.72
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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[(Z)-[(3E)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxyimino]butan-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
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[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy-diethylstannyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 124629749
(benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
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piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
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[dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
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[2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
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[methoxy(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
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(4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
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Frequently Asked Questions

What is the IUPAC name of CID 175872146?
The IUPAC name of CID 175872146 (CID 175872146) is not available.
What is the SMILES notation for CID 175872146?
The canonical SMILES for CID 175872146 is CC1(C)C2CCC1(CS(=O)(=O)OCc1ccc(COS(=O)(=O)CC34CCC(CC3=O)C4(C)C)cc1)C(=O)C2.[Na].[Na].
What is the InChIKey of CID 175872146?
The InChIKey is QZTGMSGCMDZAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O8S2.2Na/c1-25(2)21-9-11-27(25,23(29)13-21)17-37(31,32)35-15-19-5-7-20(8-6-19)16-36-38(33,34)18-28-12-10-22(14-24(28)30)26(28,3)4;;/h5-8,21-22H,9-18H2,1-4H3;;.
What are the key properties of CID 175872146?
CID 175872146 has a molecular weight of 612.72 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175872146 is sourced from PubChem (CID 175872146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).