1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid

C22H32O6S — CID 70420565

IUPAC1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C(CCS(=O)(=O)c1ccccc1)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C22H32O6S/c1-21(2,3)28-19(23)17(16-22(20(24)25)13-8-5-9-14-22)12-15-29(26,27)18-10-6-4-7-11-18/h4,6-7,10-11,17H,5,8-9,12-16H2,1-3H3,(H,24,25)
InChIKeyAUORLDCWRCGFSX-UHFFFAOYSA-N
MW424.56 g/mol
LogP4.23
Rot. Bonds8

About 1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid

1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid (PubChem CID 70420565) has the molecular formula C22H32O6S and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid
PubChem CID70420565
Molecular FormulaC22H32O6S
Molecular Weight424.56 g/mol
Exact Mass424.19
IUPAC Name1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C(CCS(=O)(=O)c1ccccc1)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C22H32O6S/c1-21(2,3)28-19(23)17(16-22(20(24)25)13-8-5-9-14-22)12-15-29(26,27)18-10-6-4-7-11-18/h4,6-7,10-11,17H,5,8-9,12-16H2,1-3H3,(H,24,25)
InChIKeyAUORLDCWRCGFSX-UHFFFAOYSA-N
XLogP4.23
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid (CID 70420565) is 1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)C(CCS(=O)(=O)c1ccccc1)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid?
The InChIKey is AUORLDCWRCGFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6S/c1-21(2,3)28-19(23)17(16-22(20(24)25)13-8-5-9-14-22)12-15-29(26,27)18-10-6-4-7-11-18/h4,6-7,10-11,17H,5,8-9,12-16H2,1-3H3,(H,24,25).
What are the key properties of 1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid?
1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid has a molecular weight of 424.56 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70420565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).