4-[(2R)-butan-2-yl]benzenesulfonate

C10H13O3S- — CID 140600971

IUPAC4-[(2R)-butan-2-yl]benzenesulfonate
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H14O3S/c1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h4-8H,3H2,1-2H3,(H,11,12,13)/p-1/t8-/m1/s1
InChIKeyOVXNLJHNNUAEMR-MRVPVSSYSA-M
MW213.28 g/mol
LogP2.10
Rot. Bonds3

About 4-[(2R)-butan-2-yl]benzenesulfonate

4-[(2R)-butan-2-yl]benzenesulfonate (PubChem CID 140600971) has the molecular formula C10H13O3S- and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]benzenesulfonate.

Molecular Properties

Compound Name4-[(2R)-butan-2-yl]benzenesulfonate
PubChem CID140600971
Molecular FormulaC10H13O3S-
Molecular Weight213.28 g/mol
Exact Mass213.06
IUPAC Name4-[(2R)-butan-2-yl]benzenesulfonate
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H14O3S/c1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h4-8H,3H2,1-2H3,(H,11,12,13)/p-1/t8-/m1/s1
InChIKeyOVXNLJHNNUAEMR-MRVPVSSYSA-M
XLogP2.10
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-butan-2-ylbenzenesulfonyl chloride
CID 3776048
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552
4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
CID 170529004
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
CID 162215366
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
4-dodecan-2-ylbenzenesulfonate;methane
CID 160695225
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-(5,5-dimethylhexan-2-yl)benzenesulfonate
CID 20767325
butan-2-yl 4-butan-2-ylbenzenesulfonate
CID 20754274
4-butan-2-yl-N-(2-methylpropoxy)benzenesulfonamide
CID 82715696
magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate
CID 172972808

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]benzenesulfonate?
The IUPAC name of 4-[(2R)-butan-2-yl]benzenesulfonate (CID 140600971) is 4-[(2R)-butan-2-yl]benzenesulfonate.
What is the SMILES notation for 4-[(2R)-butan-2-yl]benzenesulfonate?
The canonical SMILES for 4-[(2R)-butan-2-yl]benzenesulfonate is CC[C@@H](C)c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-[(2R)-butan-2-yl]benzenesulfonate?
The InChIKey is OVXNLJHNNUAEMR-MRVPVSSYSA-M. The full InChI is InChI=1S/C10H14O3S/c1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h4-8H,3H2,1-2H3,(H,11,12,13)/p-1/t8-/m1/s1.
What are the key properties of 4-[(2R)-butan-2-yl]benzenesulfonate?
4-[(2R)-butan-2-yl]benzenesulfonate has a molecular weight of 213.28 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-butan-2-yl]benzenesulfonate is sourced from PubChem (CID 140600971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).