(5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate

C11H21ClO3S — CID 13159706

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate
SMILESCC1CCC(C(C)C)C(OS(=O)(=O)CCl)C1
InChIInChI=1S/C11H21ClO3S/c1-8(2)10-5-4-9(3)6-11(10)15-16(13,14)7-12/h8-11H,4-7H2,1-3H3
InChIKeyYPMNQLCIMRIINK-UHFFFAOYSA-N
MW268.81 g/mol
LogP2.99
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate

(5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate (PubChem CID 13159706) has the molecular formula C11H21ClO3S and a molecular weight of 268.81 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate
PubChem CID13159706
Molecular FormulaC11H21ClO3S
Molecular Weight268.81 g/mol
Exact Mass268.09
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate
SMILESCC1CCC(C(C)C)C(OS(=O)(=O)CCl)C1
InChIInChI=1S/C11H21ClO3S/c1-8(2)10-5-4-9(3)6-11(10)15-16(13,14)7-12/h8-11H,4-7H2,1-3H3
InChIKeyYPMNQLCIMRIINK-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclopenta-2,4-diene-1-sulfonate
CID 101180673
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride
CID 65013132
(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
CID 586629
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate (CID 13159706) is (5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate is CC1CCC(C(C)C)C(OS(=O)(=O)CCl)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate?
The InChIKey is YPMNQLCIMRIINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO3S/c1-8(2)10-5-4-9(3)6-11(10)15-16(13,14)7-12/h8-11H,4-7H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate?
(5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate has a molecular weight of 268.81 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate is sourced from PubChem (CID 13159706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).