cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

C19H28O5S — CID 162411529

IUPACcis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2CC[C@@H](C(=O)OC(C)(C)C)[C@@H](C)C2)cc1
InChIInChI=1S/C19H28O5S/c1-13-6-9-16(10-7-13)25(21,22)24-15-8-11-17(14(2)12-15)18(20)23-19(3,4)5/h6-7,9-10,14-15,17H,8,11-12H2,1-5H3/t14-,15?,17+/m0/s1
InChIKeyCMLRVPFMLGOUNZ-XJIUDMAQSA-N
MW368.50 g/mol
LogP3.85
Rot. Bonds4

About cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (PubChem CID 162411529) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
PubChem CID162411529
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Namecis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2CC[C@@H](C(=O)OC(C)(C)C)[C@@H](C)C2)cc1
InChIInChI=1S/C19H28O5S/c1-13-6-9-16(10-7-13)25(21,22)24-15-8-11-17(14(2)12-15)18(20)23-19(3,4)5/h6-7,9-10,14-15,17H,8,11-12H2,1-5H3/t14-,15?,17+/m0/s1
InChIKeyCMLRVPFMLGOUNZ-XJIUDMAQSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 7-oxabicyclo[4.1.0]hept-3-ylmethyl ester, reaction products with p-toluenesulfonic acid
CID 91666488
Methyl (1R,3R,4S,5R)-3-(acetyloxy)-4-hydroxy-5-(((4-methylphenyl)sulfonyl)oxy)cyclohexanecarboxylate
CID 165340367
Ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 86762203
4-[[[4-(Trifluoromethyl)phenyl]sulfonyl]oxy]cyclohexaneacetic acid ethyl ester
CID 86762206
Ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate
CID 87411480
Tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 88563350
4-Butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 161923984
[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate
CID 10785003
ethyl (3S)-3-butyl-2-methyl-7-(4-methylphenyl)sulfonyloxyheptanoate
CID 13552882
ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate
CID 102361774
ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate
CID 102361776
Isopropyl-4r-methyl-6-tosyloxyhexanoate
CID 129819624

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (CID 162411529) is cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is Cc1ccc(S(=O)(=O)OC2CC[C@@H](C(=O)OC(C)(C)C)[C@@H](C)C2)cc1.
What is the InChIKey of cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The InChIKey is CMLRVPFMLGOUNZ-XJIUDMAQSA-N. The full InChI is InChI=1S/C19H28O5S/c1-13-6-9-16(10-7-13)25(21,22)24-15-8-11-17(14(2)12-15)18(20)23-19(3,4)5/h6-7,9-10,14-15,17H,8,11-12H2,1-5H3/t14-,15?,17+/m0/s1.
What are the key properties of cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 162411529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).