1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride

C9H13ClN2O4S2 — CID 98116238

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H13ClN2O4S2/c1-6-9(18(10,15)16)7(2)12(11-6)8-3-4-17(13,14)5-8/h8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyARQUTLIWFRSWFE-QMMMGPOBSA-N
MW312.80 g/mol
LogP0.79
Rot. Bonds2

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride

1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride (PubChem CID 98116238) has the molecular formula C9H13ClN2O4S2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride
PubChem CID98116238
Molecular FormulaC9H13ClN2O4S2
Molecular Weight312.80 g/mol
Exact Mass312.00
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H13ClN2O4S2/c1-6-9(18(10,15)16)7(2)12(11-6)8-3-4-17(13,14)5-8/h8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyARQUTLIWFRSWFE-QMMMGPOBSA-N
XLogP0.79
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide
CID 17016014
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 29269523
N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide
CID 99977007
(3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
CID 42478028
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79219842
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 62728955
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 29269707
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62730792
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride (CID 98116238) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride?
The InChIKey is ARQUTLIWFRSWFE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13ClN2O4S2/c1-6-9(18(10,15)16)7(2)12(11-6)8-3-4-17(13,14)5-8/h8H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride?
1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride has a molecular weight of 312.80 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 98116238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).