2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate

C16H23O2S- — CID 174588475

IUPAC2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate
SMILESCC(C)CC1CCC(c2ccccc2S(=O)[O-])CC1
InChIInChI=1S/C16H24O2S/c1-12(2)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)19(17)18/h3-6,12-14H,7-11H2,1-2H3,(H,17,18)/p-1
InChIKeyOHKXLACUSFEAFC-UHFFFAOYSA-M
MW279.42 g/mol
LogP4.24
Rot. Bonds4

About 2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate

2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate (PubChem CID 174588475) has the molecular formula C16H23O2S- and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate
PubChem CID174588475
Molecular FormulaC16H23O2S-
Molecular Weight279.42 g/mol
Exact Mass279.14
IUPAC Name2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate
SMILESCC(C)CC1CCC(c2ccccc2S(=O)[O-])CC1
InChIInChI=1S/C16H24O2S/c1-12(2)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)19(17)18/h3-6,12-14H,7-11H2,1-2H3,(H,17,18)/p-1
InChIKeyOHKXLACUSFEAFC-UHFFFAOYSA-M
XLogP4.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Sodium Dodecylbenzenesulfonate
CID 23662403
4-Isopropylbenzenesulfonic acid
CID 6640
Sodium p-decylbenzenesulfonate
CID 23671430
p-Dodecylbenzenesulfonic acid
CID 8485
Sodium p-cumenesulfonate
CID 23679813
Benzenesulfonic acid, undecyl-
CID 38222
Alkylbenzyl sulfonic acid
CID 23691965
Potassium Dodecylbenzenesulfonate
CID 23694261
2-Phenyldodecane-p-sulfonate
CID 16649
4-(1-Ethyldecyl)benzenesulfonic acid
CID 29249
Benzenesulfonic acid, mono-C10-14-alkyl derivs., sodium salts
CID 23707968
4-Decylbenzenesulfonic acid
CID 8812

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate?
The IUPAC name of 2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate (CID 174588475) is 2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate.
What is the SMILES notation for 2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate?
The canonical SMILES for 2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate is CC(C)CC1CCC(c2ccccc2S(=O)[O-])CC1.
What is the InChIKey of 2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate?
The InChIKey is OHKXLACUSFEAFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24O2S/c1-12(2)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)19(17)18/h3-6,12-14H,7-11H2,1-2H3,(H,17,18)/p-1.
What are the key properties of 2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate?
2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate has a molecular weight of 279.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate is sourced from PubChem (CID 174588475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).