[(4S)-4-methylhexyl] methanesulfonate

C8H18O3S — CID 57146796

IUPAC[(4S)-4-methylhexyl] methanesulfonate
SMILESCC[C@H](C)CCCOS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-4-8(2)6-5-7-11-12(3,9)10/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeySEQNBUBBXUVUGQ-QMMMGPOBSA-N
MW194.30 g/mol
LogP1.79
Rot. Bonds6

About [(4S)-4-methylhexyl] methanesulfonate

[(4S)-4-methylhexyl] methanesulfonate (PubChem CID 57146796) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is [(4S)-4-methylhexyl] methanesulfonate.

Molecular Properties

Compound Name[(4S)-4-methylhexyl] methanesulfonate
PubChem CID57146796
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name[(4S)-4-methylhexyl] methanesulfonate
SMILESCC[C@H](C)CCCOS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-4-8(2)6-5-7-11-12(3,9)10/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeySEQNBUBBXUVUGQ-QMMMGPOBSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylbutoxy)butyl methanesulfonate
CID 91199402
[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798
3,7-dimethyloctyl methanesulfonate
CID 77230634
6-methylheptyl methanesulfonate
CID 59379076
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
methane;pentyl methanesulfonate
CID 158804088
3,3-difluoropropyl methanesulfonate
CID 150016360
(3R,7R)-3,7-dimethylnonane
CID 42626759
(4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate
CID 90991903
tris(5-methylheptyl) phosphate
CID 87189340
6-methyloctyl benzenesulfonate
CID 139642422
4-[tert-butyl(dimethyl)silyl]oxypentyl methanesulfonate
CID 91548982

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-methylhexyl] methanesulfonate?
The IUPAC name of [(4S)-4-methylhexyl] methanesulfonate (CID 57146796) is [(4S)-4-methylhexyl] methanesulfonate.
What is the SMILES notation for [(4S)-4-methylhexyl] methanesulfonate?
The canonical SMILES for [(4S)-4-methylhexyl] methanesulfonate is CC[C@H](C)CCCOS(C)(=O)=O.
What is the InChIKey of [(4S)-4-methylhexyl] methanesulfonate?
The InChIKey is SEQNBUBBXUVUGQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H18O3S/c1-4-8(2)6-5-7-11-12(3,9)10/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of [(4S)-4-methylhexyl] methanesulfonate?
[(4S)-4-methylhexyl] methanesulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-methylhexyl] methanesulfonate is sourced from PubChem (CID 57146796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).